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Molecule

Adenosine, 5′-[[(3S)-3-Amino-3-Carboxypropyl]Methylsulfonio]-5′-Deoxy-, Sulfate, 4-Methylbenzenesulfonate Sulfate (1:1:1:1)

CAS: 97540-22-2 · C22H34N6O16S4

2D Structure

3D Structure

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Basic Information

CAS Registry Number
97540-22-2
Molecular Formula
C22H34N6O16S4
Molecular Mass
766.81 g/mol

Identifiers

CAS Registry Number

97540-22-2

SMILES

C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)(O)O.O=S(=O)(O)O

InChI Key

XDCFCHNAIMYBAZ-XQVUROGGSA-N

InChI

InChI=1S/C15H22N6O5S.C7H8O3S.2H2O4S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;;/m0.../s1

Names and Synonyms

  • Adenosine, 5′-[[(3S)-3-Amino-3-Carboxypropyl]Methylsulfonio]-5′-Deoxy-, Sulfate, 4-Methylbenzenesulfonate Sulfate (1:1:1:1) Systematic Name
  • Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, sulfate, 4-methylbenzenesulfonate sulfate (1:1:1:1) Synonym
  • Adenosine, 5′-[(3-amino-3-carboxypropyl)methylsulfonio]-5′-deoxy-, (3S)-, sulfate (salt), 4-methylbenzenesulfonate (salt) sulfate (salt) (1:1:1:1) Synonym
  • Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, sulfate (salt), 4-methylbenzenesulfonate (salt) sulfate (salt) (1:1:1:1) Synonym
  • FO 1561 Synonym
  • S-Adenosyl-L-methionine disulfate tosylate Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 766.81 g/mol CAS Common Chemistry
766.8080000000007 g/mol RDKit
766.808 g/mol RDKit
767.788 g/mol chempirical lib
Canonical SMILES O=C(O)C(N)CC[S+](C)CC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O.O=S(=O)([O-])O.O=S(=O)(O)O.O=S(=O)(O)C1=CC=C(C=C1)C CAS Common Chemistry
InChI InChI=1S/C15H22N6O5S.C7H8O3S.2H2O4S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;;/m0.../s1 CAS Common Chemistry
InChI Key InChIKey=XDCFCHNAIMYBAZ-XQVUROGGSA-N CAS Common Chemistry
Name Adenosine, 5′-[[(3S)-3-amino-3-carboxypropyl]methylsulfonio]-5′-deoxy-, sulfate, 4-methylbenzenesulfonate sulfate (1:1:1:1) CAS Common Chemistry
Heavy Atom Count 48 RDKit
Hydrogen Bond Acceptors 17 RDKit
16 RDKit
Hydrogen Bond Donors 9 RDKit
Rotatable Bonds 8 RDKit
Aromatic Ring Count 3 RDKit
Topological Polar Surface Area 389.03000000000003 Ų RDKit
389.03 Ų RDKit
LogP -3.3207799999999894 RDKit
-3.3208 RDKit
Molar Refractivity 165.62979999999985 cm³/mol RDKit
Ring Count 4 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.4545 RDKit
Exact Mass 766.0914130080004 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

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

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MW = 766.81 g/mol. Edit any field — others recompute live.

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