Ethenocytidine triphosphate

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Basic information

CAS: 56405-86-8
Standard SMILES: O=c1n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)ccc2nccn12
InChIKey: HJTKVCQXCJYNNR-PEBGCTIMSA-N
Molecular formula: C11H16N3O14P3
Average molar mass: 507.18 g/mol
Monoisotopic mass: 506.98451319

Names & identifiers

Preferred name: Ethenocytidine triphosphate
IUPAC: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
English name: ethenocytidine triphosphate
Molecular formula: C11H16N3O14P3
Molecular weight: 507.18

Names & synonyms

Ethenocytidine triphosphate56405-86-8Imidazo(1,2-c)pyrimidin-5(6H)-one, 6-(5-O-(hydroxy((hydroxy(phosphonooxy)phosphinyl)oxy)phosphinyl)-beta-D-ribofuranosyl)-RefChem:138385[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-oxoimidazo[1,2-c]pyrimidin-6-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphateDTXSID409718466-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-beta-D-ribofuranosyl]imidazo[1,2-c]pyrimidin-5(6H)-one6-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)pentofuranosyl]imidazo[1,2-c]pyrimidin-5(6H)-oneImidazo[1,2-c]pyrimidin-5(6H)-one, 6-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-ribofuranosyl]-

Database identifiers

CAS: 56405-86-8
PubChem CID: 189155
DTXSID: DTXSID40971846

Properties

Computed structural properties

XLogP: -5.3
Topological polar surface area: 248 Å²
Hydrogen bond donors: 6
Hydrogen bond acceptors: 15
Rotatable bonds: 8
Heavy atoms: 31
Formal charge: 0
Complexity: 879

Physicochemical properties

Boiling point: 936.547 · 936.547±75.00 °C(Press: 760.00 Torr)(predicted)
Density: 2.411 · 2.411±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 0.796 · 0.796±0.50(predicted)

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Compound notes

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