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Molecule
Cytidine Triphosphate
CAS: 65-47-4 · C9H16N3O14P3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 65-47-4
- Molecular Formula
- C9H16N3O14P3
- Molecular Mass
- 483.16 g/mol
Identifiers
CAS Registry Number
65-47-4
SMILES
N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1
InChI Key
PCDQPRRSZKQHHS-XVFCMESISA-N
InChI
InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Names and Synonyms
- Cytidine Triphosphate Synonym
- Cytidine 5′-(tetrahydrogen triphosphate) Synonym
- CTP Synonym
- Cytidine 5′-triphosphate Synonym
- Cytidine, mono(tetrahydrogen triphosphate) (ester) Synonym
- 5′-CTP Synonym
- Cytidine triphosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 483.16 g/mol | CAS Common Chemistry |
| 483.15600000000006 g/mol | RDKit | |
| 483.156 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cytidine_triphosphate | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)C=CN1C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PCDQPRRSZKQHHS-XVFCMESISA-N | CAS Common Chemistry |
| Name | 5′-CTP | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| 12 | RDKit | |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 271.4099999999999 Ų | RDKit |
| 271.41 Ų | RDKit | |
| LogP | -1.9693300000000007 | RDKit |
| -1.9693 | RDKit | |
| Molar Refractivity | 85.4868 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 482.9845120819998 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 |
|---|
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
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MW = 483.16 g/mol. Edit any field — others recompute live.
