Bis(Adenosine)-5'-Pentaphosphate
Basic information
- CAS
41708-91-2- Standard SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=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
OIMACDRJUANHTJ-XPWFQUROSA-N- Molecular formula
- C20H29N10O22P5
- Average molar mass
- 916.4 g/mol
- Monoisotopic mass
- 916.01459758
Overview
P(1),P(5)-bis(5'-adenosyl) pentaphosphate is a diadenosyl pentaphosphate having the two 5'-adenosyl residues attached at the P1- and P5-positions. It has a role as a vasoconstrictor agent and an Escherichia coli metabolite. It is a conjugate acid of a P(1),P(5)-bis(5'-adenosyl) pentaphosphate(5-).
Names & identifiers
- Preferred name
- Bis(Adenosine)-5'-Pentaphosphate
- IUPAC
- bis[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
- English name
- adenosine 5'-(hexahydrogen pentaphosphate), 5'->5'-ester with adenosine
- Molecular formula
- C20H29N10O22P5
- Molecular weight
- 916.37
Names & synonyms
bis(adenosine)-5'-pentaphosphateRefChem:56898041708-91-2ApppppADiadenosine PentaphosphateAp5ACNEINECS 255-507-1P1,P5-di(adenosine-5')pentaphosphatedi(adenosine-5')pentaphosphateP1,P5-Bis-(5'-adenosyl)pentaphosphateCHEMBL437508Adenosine-(5')-pentaphospho-(5')-adenosine
Show more names
Pentaphosphoric acid Oα,Oε-bis(5'-adenosyl) esterDiadenosine pentaphosphate (and/or unspecified salts)Adenosine 5'-tetraphosphoric acid Oδ-(5'-adenylyl) esteradenosine 5'-(hexahydrogen pentaphosphate), 5'->5'-ester with adenosine5'-O-[[[[(5'-Adenylyl)phosphono]phosphono]phosphono]phosphono]adenosineAdenosine 5'-(hexahydrogen pentaphosphate), P''''→5'-ester with adenosineN-(9-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-9H-purin-6-yl)-N-methylacetamide[[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
Properties
Computed structural properties
- XLogP
- -9.4
- Topological polar surface area
- 481 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 30
- Rotatable bonds
- 16
- Heavy atoms
- 57
- Formal charge
- 0
- Complexity
- 1,580
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 1306 · 1306.0±75.0 °C(Predicted)
- Density
- 2.68 · 2.68±0.1 g/cm3(Predicted)
- pka
- 0.66 · 0.66±0.50(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: P(1),P(5)-bis(5'-adenosyl) pentaphosphate is a diadenosyl pentaphosphate having the two 5'-adenosyl residues attached at the P(1)- and P(5)-positions. It has a role as a vasoconstrictor agent and an Escherichia coli metabolite. It is a conjugate acid of a P(1),P(5)-bis(5'-adenosyl) pentaphosphate(5-).
Related reactions
0 records
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Compound notes
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