cyclo-CMP

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Basic information

CAS: 39679-56-6
Standard SMILES: N=c1ccn2c(n1)O[C@@H]1C2O[C@H](COP(=O)(O)O)[C@H]1O
InChIKey: RFDMQLYQQYSJMZ-STUHELBRSA-N
Molecular formula: C9H12N3O7P
Average molar mass: 305.18 g/mol
Monoisotopic mass: 305.04128673

Overview

structure

Names & identifiers

Preferred name: cyclo-CMP
IUPAC: [(4R,5R,6S)-5-hydroxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl dihydrogen phosphate
English name: Cyclo-CMP
Molecular formula: C9H12N3O7P
Molecular weight: 305.18

Names & synonyms

Cyclo-cmpCyclocytidine 5'-monophosphate39679-56-6RefChem:129343[(4R,5R,6S)-5-hydroxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl dihydrogen phosphateDTXSID40960290(3-Hydroxy-6-imino-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-2-yl)methyl dihydrogen phosphate[(2R,3R,3aS)-3-Hydroxy-6-imino-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5][1,3]oxazolo[3,2-a]pyrimidin-2-yl]methyl dihydrogen phosphate2,2'-cyclo-CMPAncitabine Impurity 4Diquafosol Impurity 31Alternariol Impurity 21

Show more names

Cyclocytidine 5'-phosphate2,2'-Cyclocytidine 5'-monophosphateCytidine 2,2'-cyclic-5'-Monophosphate2,2'-Cyclocytidine 5'-phosphoric acid

Database identifiers

CAS: 39679-56-6
PubChem CID: 150276
DTXSID: DTXSID40960290

Properties

Computed structural properties

XLogP: -4
Topological polar surface area: 145 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 20
Formal charge: 0
Complexity: 544

Physicochemical properties

Boiling point: 564.6 · 564.6±60.0 °C(Predicted)
Density: 2.28 · 2.28±0.1 g/cm3(Predicted)
pka: 1.81 · 1.81±0.10(Predicted)
InChI: InChI=1/C9H12N3O7P/c10-5-1-2-12-8-7(19-9(12)11-5)6(13)4(18-8)3-17-20(14,15)16/h1-2,4,6-8,10,13H,3H2,(H2,14,15,16)/t4-,6-,7+,8-/s3
InChIKey: RFDMQLYQQYSJMZ-YEZNIHIWNA-N
SMILES: O[C@@H]1[C@H](O[C@@]2([H])N3C=CC(=N)N=C3O[C@@]12[H])COP(O)(O)=O |&1:1,2,4,14,r|

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