Basic information
- CAS
121730-59-4- Standard SMILES
NC12C=CN([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C(=O)N1CCC2- InChIKey
JQERILIWSYYMHJ-BCGUWXCSSA-N- Molecular formula
- C12H20N3O7P
- Average molar mass
- 349.28 g/mol
- Monoisotopic mass
- 349.10388698
Overview
structure given in first source; RN given refers to (beta-D-erythro)-isomer; RN for cpd without isomeric designation not avail 2/92
Names & identifiers
- Preferred name
- 3,N(4)-Propanodeoxycytidine 5'-monophosphate
- IUPAC
- [(2R,3S,5R)-5-(4a-amino-1-oxo-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidin-2-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
- English name
- 3,N(4)-propanodeoxycytidine 5'-monophosphate
- Molecular formula
- C12H18N3O8P
- Molecular weight
- 363.26
Names & synonyms
Pdcyt-P121730-59-43,N(4)-Propanodeoxycytidine 5'-monophosphateRefChem:91947DTXSID809239454a-Amino-2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1(2H)-one4a-Amino-2-(2-deoxy-5-O-phosphonopentofuranosyl)-4a,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1(2H)-one3,N4-PROPANODEOXYCYTIDINE 5'-MONOPHOSPHONATE
Database identifiers
- CAS
121730-59-4- PubChem CID
- 129488
- DTXSID
DTXSID80923945
Properties
Computed structural properties
- XLogP
- -5.2
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 567
Physicochemical properties
- Boiling point
- 672.967 · 672.967±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.978 · 1.978±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.856 · 1.856±0.10(predicted)
Chemistry & industry
Suppliers1 total
上海梅凯科技有限公司15300790979 18964014359 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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