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Molecule
2′,3′-Dideoxycytidine 5′-Monophosphate
CAS: 104086-76-2 · C9H14N3O6P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104086-76-2
- Molecular Formula
- C9H14N3O6P
- Molecular Mass
- 291.20 g/mol
Identifiers
CAS Registry Number
104086-76-2
SMILES
N=c1ccn([C@H]2CC[C@@H](COP(=O)(O)O)O2)c(O)n1
InChI Key
RAJMXAZJKUGYGW-POYBYMJQSA-N
InChI
InChI=1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1
Names and Synonyms
- 2′,3′-Dideoxycytidine 5′-Monophosphate Systematic Name
- 5′-Cytidylic acid, 2′,3′-dideoxy- Synonym
- 2′,3′-Dideoxy-5′-cytidylic acid Synonym
- 2′,3′-Dideoxycytidine 5′-monophosphate Synonym
- 2′,3′-Dideoxycytidine monophosphate Synonym
- Zalcitabine monophosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.20 g/mol | CAS Common Chemistry |
| 291.2 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)C=CN1C2OC(COP(=O)(O)O)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H14N3O6P/c10-7-3-4-12(9(13)11-7)8-2-1-6(18-8)5-17-19(14,15)16/h3-4,6,8H,1-2,5H2,(H2,10,11,13)(H2,14,15,16)/t6-,8+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RAJMXAZJKUGYGW-POYBYMJQSA-N | CAS Common Chemistry |
| Name | 2′,3′-Dideoxycytidine 5′-monophosphate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 137.89000000000001 Ų | RDKit |
| 137.89 Ų | RDKit | |
| 146.17 Ų | chempirical lib | |
| LogP | -0.14493000000000028 | RDKit |
| -0.1449 | RDKit | |
| Molar Refractivity | 60.88660000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 291.062021798 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 291.20 g/mol. Edit any field — others recompute live.
