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Cmp-Neu5Ac
CAS: 3063-71-6 | C20H31N4O16P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3063-71-6
Molecular Formula:
C20H31N4O16P
Molecular Mass:
614.45 g/mol
Names and Synonyms:
Cmp-Neu5Ac
β-Neuraminic acid, N-acetyl-, 2-(hydrogen 5′-cytidylate)
D-glycero-D-galacto-Nonulopyranosonic acid, 5-acetamido-3,5-dideoxy-, 2→5′-monoester with cytidylic acid
D-glycero-β-D-galacto-2-Nonulopyranosonic acid, 5-(acetylamino)-3,5-dideoxy-, 2-(hydrogen 5′-cytidylate)
Neuraminic acid, N-acetyl-, 2-ester with 5′-cytidylic acid
5′-Cytidylic acid, 5′→2-ester with 5-acetamido-3,5-dideoxy-D-glycero-D-galacto-nonulopyranosonic acid
Cytidine 5′-monophosphate-N-acetylneuraminic acid
CMP-NANA
CMP-NeuAc
CMP-N-acetylneuraminic acid
CMP-Neu5Ac
Identifiers:
SMILES:
CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)(C(=O)O)C[C@@H]1O
InChI:
InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 614.45 g/mol | CAS Common Chemistry |
| 614.4540000000002 g/mol | RDKit | |
| 614.147267542 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)OP(=O)(O)OCC2OC(N3C=CC(=NC3=O)N)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C20H31N4O16P/c1-7(26)22-12-8(27)4-20(18(32)33,39-16(12)13(29)9(28)5-25)40-41(35,36)37-6-10-14(30)15(31)17(38-10)24-3-2-11(21)23-19(24)34/h2-3,8-10,12-17,25,27-31H,4-6H2,1H3,(H,22,26)(H,32,33)(H,35,36)(H2,21,23,34)/t8-,9+,10+,12+,13+,14+,15+,16+,17+,20+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TXCIAUNLDRJGJZ-BILDWYJOSA-N | CAS Common Chemistry |
| Name | CMP-Neu5Ac | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 11 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 327.39000000000004 Ų | RDKit |
| LogP | -4.1892299999999905 | RDKit |
| Molar Refractivity | 127.02120000000004 | RDKit |
