P(1)-(lin-benzo-5'-adenosyl)-P(4)-(5'-adenosyl)tetraphosphate

HCID 191998

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Basic information

CAS: 72040-60-9
Standard SMILES: Nc1ncnc2cc3c(cc12)ncn3[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: CQUPSEABAOVXRF-YDKVLQLQSA-N
Molecular formula: C24H30N10O19P4
Average molar mass: 886.4 g/mol
Monoisotopic mass: 886.06391676

Names & identifiers

Preferred name: P(1)-(lin-benzo-5'-adenosyl)-P(4)-(5'-adenosyl)tetraphosphate
IUPAC: [[(2R,3S,4R,5R)-5-(8-aminoimidazo[4,5-g]quinazolin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
English name: Adenosine 5'-(pentahydrogen tetraphosphate), P'''→5'-ester with 3-β-D-ribofuranosyl-3H-imidazo[4,5-g]quinazolin-8-amine (9CI)
Molecular formula: C24H30N10O19P4
Molecular weight: 886.45

Names & synonyms

72040-60-9P(1)-(Lin-benzo-5'-adenosyl)-P(4)-(5'-adenosyl)tetraphosphateAdenosine 5'-(pentahydrogen tetraphosphate), P'''-5'-ester with 3-beta-D-ribofuranosyl-3H-imidazo(4,5-g)quinazolin-8-amineRefChem:169238[[(2R,3S,4R,5R)-5-(8-aminoimidazo[4,5-g]quinazolin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphateAdenosine 5'-(pentahydrogen tetraphosphate), P''' inverted exclamation marku5'-ester with 3-|A-D-ribofuranosyl-3H-imidazo[4,5-g]quinazolin-8-amine (9CI)ADENOSINE5'-(PENTAHYDROGEN TETRAPHOSPHATE), P'''-...Adenosine 5′-(pentahydrogen tetraphosphate), P′′′→5′-ester with 3-β-D-ribofuranosyl-3H-imidazo[4,5-g]quinazolin-8-amineAdenosine 5'-(pentahydrogen tetraphosphate), P'''→5'-ester with 3-β-D-ribofuranosyl-3H-imidazo[4,5-g]quinazolin-8-amine (9CI)

Database identifiers

Properties

Computed structural properties

XLogP: -7.3
Topological polar surface area: 434 Å²
Hydrogen bond donors: 10
Hydrogen bond acceptors: 27
Rotatable bonds: 14
Heavy atoms: 57
Formal charge: 0
Complexity: 1,650

Physicochemical properties

Boiling point: 1287 · 1287.0±75.0 °C(Predicted)
Density: 2.49 · 2.49±0.1 g/cm3(Predicted)
pka: 0.7 · 0.70±0.50(Predicted)

Chemistry & industry

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