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Arginine-glycine-aspartic acid

CAS: 99896-85-2 | C12H22N6O6

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 99896-85-2
Molecular Formula: C12H22N6O6
Molecular Weight: 346.3440000000001 g/mol

Names and Synonyms:

Arginine-glycine-aspartic acid
81: PN: US6001965 SEQID: 81 claimed protein
1: PN: WO0004941 PAGE: 31 claimed protein
Arginylglycylaspartic Acid
1: PN: US6084066 SEQID: 1 claimed protein
1: PN: WO0045856 PAGE: 199 claimed protein
13: PN: US6147189 SEQID: 1 claimed protein
1: PN: WO0147553 PAGE: 13 claimed protein
4: PN: WO0147549 PAGE: 19 claimed protein
503: PN: WO0183525 TABLE: 9 claimed protein
49: PN: US6465427 PAGE: 134 claimed protein
3: PN: JP2002369878 PAGE: 2 claimed protein
3: PN: US6521211 PAGE: 151 claimed protein
51: PN: WO03027151 PAGE: 64 claimed protein
2: PN: JP2003038633 PAGE: 1 claimed protein
73: PN: WO03044045 SEQID: 74 claimed protein
2: PN: US20030113478 SEQID: 2 claimed protein
10: PN: JP2003189848 PAGE: 2 claimed protein
23: PN: WO03070749 PAGE: 36 claimed protein
70: PN: WO03072542 SEQID: 75 claimed protein
1: PN: WO03084980 SEQID: 5 claimed protein
9: PN: US20030211141 SEQID: 9 unclaimed protein
10: PN: WO2004013310 PAGE: 14 claimed protein
2: PN: WO2004058305 PAGE: 39 claimed protein
4: PN: WO2004071545 PAGE: 20 claimed protein
24: PN: US6797807 PAGE: 59-60 claimed protein
2: PN: JP2004344469 SEQID: 2 claimed protein
1: PN: WO2005027990 SEQID: 1 claimed protein
68: PN: WO2005118642 SEQID: 147 claimed protein
2: PN: US20060233855 SEQID: 1 claimed protein
4: PN: WO2007030469 PAGE: 47 claimed protein
1338: PN: WO2007124090 SEQID: 1353 claimed protein
1: PN: CN101264330 PAGE: 2 claimed protein
2: PN: WO2008124834 PAGE: 26 claimed protein
1: PN: US20080262614 SEQID: 1 unclaimed protein
1: PN: WO2008150101 SEQID: 1 claimed protein
2: PN: WO2009019685 PAGE: 12 claimed protein
1: PN: JP2009072081 PAGE: 7 claimed protein
61: PN: WO2009129263 SEQID: 48 unclaimed protein
1337: PN: US20090258017 SEQID: 1353 claimed protein
6: PN: KR20090132815 PAGE: 3 claimed protein
6: PN: KR20090132911 SEQID: 101 claimed protein
12: PN: FR2936247 PAGE: 26 claimed protein
12: PN: WO2010034718 PAGE: 27 claimed protein
1: PN: US20100099190 PAGE: 9 claimed protein
8: PN: WO2010054316 SEQID: 8 unclaimed protein
21: PN: WO2010050903 SEQID: 17 unclaimed protein
1: PN: WO2010093333 PAGE: 19 unclaimed protein
1: PN: WO2010094085 SEQID: 1 unclaimed protein
1: PN: WO2010101627 PAGE: 108 claimed protein
10: PN: WO2010125722 SEQID: 1 unclaimed protein
1: PN: WO2010151159 PAGE: 33 claimed protein
8: PN: WO2011025158 SEQID: 8 claimed protein
25: PN: WO2011066511 SEQID: 25 unclaimed protein
129: PN: US20110166072 SEQID: 2 unclaimed protein
47: PN: WO2011081523 PAGE: 36 claimed protein
12: PN: EP2343081 PAGE: 9 claimed protein
1: PN: JP2011160854 PAGE: 2 claimed protein
1: PN: US20110217365 PAGE: 47 claimed protein
35: PN: US20110287045 SEQID: 2 claimed protein
1: PN: WO2012060351 SEQID: 1 claimed protein
11: PN: WO2012061443 SEQID: 9 unclaimed protein
1: PN: EP2455104 SEQID: 3 claimed protein
1: PN: WO2012065751 SEQID: 3 claimed protein
5: PN: JP2012126720 SEQID: 5 unclaimed protein
16: PN: WO2012103361 SEQID: 16 unclaimed protein
8: PN: KR20120114072 SEQID: 8 claimed protein
RGD
2: PN: WO2012146729 PAGE: 33 claimed protein
6: PN: WO2012153616 SEQID: 5 unclaimed protein
4: PN: KR20120134276 SEQID: 5 claimed protein
1: PN: WO2013007839 PAGE: 96 claimed protein
24: PN: WO2013001819 SEQID: 1 unclaimed protein
7: PN: US20130052712 SEQID: 8 claimed protein
5: PN: WO2013055905 SEQID: 5 unclaimed protein
Tripeptides, RGD
3: PN: WO2014025890 SEQID: 3 claimed protein
50: PN: WO2014042463 SEQID: 51 unclaimed protein
arginine-glycine-aspartatic acid (RGD) peptide
1: PN: RU2543651 PAGE: 6 claimed sequence
1: PN: KR20150027940 SEQID: 1 claimed protein
9: PN: CN104740605 SEQID: 9 claimed protein
101: PN: WO2015160770 PAGE: 103 claimed protein
1: PN: KR20150126567 PAGE: 3 claimed sequence
7: PN: CN105079780 SEQID: 7 claimed sequence
1: PN: KR20160026441 SEQID: 16 claimed sequence
1: PN: US20160271151 PAGE: 15 claimed sequence
8: PN: KR20160113372 SEQID: 8 claimed sequence
7: PN: CN106063928 SEQID: 7 claimed sequence
8: PN: KR20160129982 SEQID: 8 claimed sequence
1: PN: US20160355780 SEQID: 15 claimed sequence
47: PN: WO2011081523 PAGE: 36 claimed sequence
2: PN: WO2017078439 PAGE: 17 claimed sequence
1: PN: JP2017085919 PAGE: 2 claimed sequence
1: PN: KR20170136178 PAGE: 3 claimed sequence
6: PN: CN107629114 SEQID: 17 claimed sequence
2: PN: WO2018033928 SEQID: 6 claimed protein
4: PN: WO2018044012 SEQID: 4 claimed protein
2: PN: IL247369 SEQID: 6 claimed protein
4: PN: KR20180024581 SEQID: 4 claimed sequence
15: PN: US20180237740 SEQID: 15 claimed protein
5: PN: US20180243419 PAGE: 16 claimed protein
RGD peptide
15: PN: EP3415165 SEQID: 15 claimed protein
52: PN: WO2018237010 SEQID: 52 claimed protein
2: PN: WO2019046943 PAGE: 47 claimed sequence
44: PN: US20190192738 PAGE: 22 claimed sequence
1: PN: WO2020018418 PAGE: 17 claimed sequence
4: PN: WO2020014106 SEQID: 23 claimed sequence
4: PN: WO2020019022 PAGE: 45 claimed sequence
3: PN: CN110804100 SEQID: 3 claimed protein
6: PN: WO2020079303 SEQID: 9 claimed protein
4: PN: WO2020097235 SEQID: 30 claimed protein
52: PN: US20200222518 SEQID: 52 claimed protein
3: PN: US20200239521 SEQID: 5 claimed sequence
1: PN: US20200370021 SEQID: 15 claimed protein
3: PN: WO2021021930 SEQID: 3 claimed sequence
1: PN: WO2021096303 SEQID: 1 claimed protein
1: PN: CN112794917 SEQID: 1 claimed protein
L-Aspartic acid, L-arginylglycyl-
L-Aspartic acid, N-(N-L-arginylglycyl)-
L-Arginylglycyl-L-aspartic acid
Arginylglycylaspartic acid
Arg-Gly-Asp

Identifiers:

SMILES:
N=C(N)NCCC[C@H](N)C(O)=NCC(O)=N[C@@H](CC(=O)O)C(=O)O
InChI:
InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Molecular

Property Value Source
Molecular Weight 346.3440000000001 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 346.1600824239999 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 24 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 6 count RDKit
Hydrogen Bond Donors 8 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 11 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 227.7 Ų RDKit

Physical Properties

Property Value Source
LogP -1.582129999999995 RDKit
molecular_mass 346.34 g/mol Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Arginylglycylaspartic_acid None Legacy Database
cas-canonical-smile O=C(O)CC(NC(=O)CNC(=O)C(N)CCCNC(=N)N)C(=O)O None Legacy Database
cas-inchi InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1 None Legacy Database
cas-inchi-key InChIKey=IYMAXBFPHPZYIK-BQBZGAKWSA-N None Legacy Database
cas-melting-point 153-155 °C @ Solvent: Diethyl ether None Legacy Database
cas-name Arginine-glycine-aspartic acid None Legacy Database
wikipedia-name Arginylglycylaspartic acid None Legacy Database

Molar

Property Value Source
Molar Refractivity 85.79740000000002 RDKit

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