[(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C20H24N7O12P2+ — CID 137247456

IUPAC[(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESCc1nc(-c2ccc(Cn3c[n+]([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c4nc(N)[nH]c(=O)c43)cc2)no1
InChIInChI=1S/C20H23N7O12P2/c1-9-22-16(25-38-9)11-4-2-10(3-5-11)6-26-8-27(17-13(26)18(30)24-20(21)23-17)19-15(29)14(28)12(37-19)7-36-41(34,35)39-40(31,32)33/h2-5,8,12,14-15,19,28-29H,6-7H2,1H3,(H5-,21,23,24,30,31,32,33,34,35)/p+1/t12-,14-,15-,19-/m1/s1
InChIKeyBTISIRFRSYMHDP-QEPJRFBGSA-O
MW616.40 g/mol
LogP-1.15
Rot. Bonds9

About [(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 137247456) has the molecular formula C20H24N7O12P2+ and a molecular weight of 616.40 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID137247456
Molecular FormulaC20H24N7O12P2+
Molecular Weight616.40 g/mol
Exact Mass616.10
IUPAC Name[(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESCc1nc(-c2ccc(Cn3c[n+]([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c4nc(N)[nH]c(=O)c43)cc2)no1
InChIInChI=1S/C20H23N7O12P2/c1-9-22-16(25-38-9)11-4-2-10(3-5-11)6-26-8-27(17-13(26)18(30)24-20(21)23-17)19-15(29)14(28)12(37-19)7-36-41(34,35)39-40(31,32)33/h2-5,8,12,14-15,19,28-29H,6-7H2,1H3,(H5-,21,23,24,30,31,32,33,34,35)/p+1/t12-,14-,15-,19-/m1/s1
InChIKeyBTISIRFRSYMHDP-QEPJRFBGSA-O
XLogP-1.15
TPSA282.48 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.40
LogP ≤ 5-1.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(3R,4S)-5-[2-amino-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid
CID 137247473
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphinothioyl] hydrogen phosphate
CID 138403146
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-7-prop-2-enyl-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136962318
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphanyl hydrogen phosphate
CID 135566448
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149
azanium 2-[2-[[(2S,3S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 159947609
[(2S,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-(methylaminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 170314928
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
[[(2R,4S,5R)-5-(2-amino-8-chloro-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,4S,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 169016879
[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 153411207
[[(2R,3R,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135849827
sodium [[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 175918762

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 137247456) is [(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is Cc1nc(-c2ccc(Cn3c[n+]([C@@H]4O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]4O)c4nc(N)[nH]c(=O)c43)cc2)no1.
What is the InChIKey of [(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is BTISIRFRSYMHDP-QEPJRFBGSA-O. The full InChI is InChI=1S/C20H23N7O12P2/c1-9-22-16(25-38-9)11-4-2-10(3-5-11)6-26-8-27(17-13(26)18(30)24-20(21)23-17)19-15(29)14(28)12(37-19)7-36-41(34,35)39-40(31,32)33/h2-5,8,12,14-15,19,28-29H,6-7H2,1H3,(H5-,21,23,24,30,31,32,33,34,35)/p+1/t12-,14-,15-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 616.40 g/mol, XLogP of -1.15, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[2-amino-7-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 137247456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).