thymidine 5'-triphosphate - Compound Summary (CID 64968)
RN given refers to parent cpd
  Table of Contents
 Drug and Chemical Information: (Total:1)
 Properties Computed from Structure:
| Molecular Weight | 482.168263 [g/mol] | | Molecular Formula | C10H17N2O14P3 | | XLogP3 | -5 | | H-Bond Donor | 6 | | H-Bond Acceptor | 14 | | Rotatable Bond Count | 8 | | Tautomer Count | 3 | | Exact Mass | 481.989263 | | MonoIsotopic Mass | 481.989263 | | Topological Polar Surface Area | 239 | | Heavy Atom Count | 29 | | Formal Charge | 0 | | Complexity | 853 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 3 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2, 4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
Canonical SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
Isomeric SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI: InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28
(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,
22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKey: NHVNXKFIZYSCEB-XLPZGREQSA-N
Compound Information:
 Substance Information:
Substances:
All: 61 Links Same structure: 53 Links Mixture: 8 LinksCategory: [for same structure substances]
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| Compound ID | 64968 |
| | Molecular Weight | 482.168263 [g/mol] |
| | Molecular Formula | C10H17N2O14P3 |
| | XLogP3 | -5 |
| | H-Bond Donor | 6 |
| | H-Bond Acceptor | 14 |
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Literature
