BIAdb Papaverine adenylate 2907

BIAdb Papaverine adenylate 2907
Systematic (IUPAC) name
[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyldihydrogen phosphate;1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline
Identifiers
CAS number	?
ATC code	?
PubChem	83861
Chemical data
Formula	C₃₀H₃₅N₆O₁₁P
Mol. mass	686.606261
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

N/A

Unknown

*Molecular Weight

686.606261

*Exact Mass

686.210143

*Molecular Formula

C₃₀H₃₅N₆O₁₁P

*IUPAC NAME

[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyldihydrogen phosphate;1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline

*Canonical Smiles

COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)O)O)O

*Isomeric Smiles

COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.C1=NC2=C(C(=N1)N)N=CN2C3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O

*XLogP

N/A

*Hydrogen bond donor

5

*Hydrogen bond acceptor

16

*Rotational Bond Count

10

*Topological Polar Surface Area

236