9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate

C12H18N5O8P — CID 10363021

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate
SMILESCNc1nc([O-])c2c(n1)[n+]([C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)cn2C
InChIInChI=1S/C12H18N5O8P/c1-13-12-14-9-6(10(20)15-12)16(2)4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,3H2,1-2H3,(H3-,13,14,15,20,21,22,23)/t5-,7-,8-,11-/m1/s1
InChIKeyQZJPRDAOGABNDA-IOSLPCCCSA-N
MW391.28 g/mol
LogP-2.90
Rot. Bonds5

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate (PubChem CID 10363021) has the molecular formula C12H18N5O8P and a molecular weight of 391.28 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate
PubChem CID10363021
Molecular FormulaC12H18N5O8P
Molecular Weight391.28 g/mol
Exact Mass391.09
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate
SMILESCNc1nc([O-])c2c(n1)[n+]([C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)cn2C
InChIInChI=1S/C12H18N5O8P/c1-13-12-14-9-6(10(20)15-12)16(2)4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,3H2,1-2H3,(H3-,13,14,15,20,21,22,23)/t5-,7-,8-,11-/m1/s1
InChIKeyQZJPRDAOGABNDA-IOSLPCCCSA-N
XLogP-2.90
TPSA186.13 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 5-2.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[hydroxy-[hydroxy-(phosphonoamino)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-7-methylpurin-9-ium-6-olate
CID 122185825
[(2R,3S,4R,5R)-5-[2-(diethylamino)-7-methyl-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 137169125
[(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
[(4R,5R)-3,4-dihydroxy-5-(1-methyl-7-sulfanylidene-4H-imidazo[4,5-b]pyridin-3-ium-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 122592691
diazanium;[2-[[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxymethyl]-3-phosphonooxy-2-(phosphonooxymethyl)propyl] [(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 162321384
[[(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,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
disodium;[[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 172641500
2-amino-9-[(2R,3R,4S,5R)-5-[[[[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-7-methylpurin-9-ium-6-olate
CID 137133321
[(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
2-[2-[[(2S,5S)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethyl [(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 148734821

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate (CID 10363021) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate is CNc1nc([O-])c2c(n1)[n+]([C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)cn2C.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate?
The InChIKey is QZJPRDAOGABNDA-IOSLPCCCSA-N. The full InChI is InChI=1S/C12H18N5O8P/c1-13-12-14-9-6(10(20)15-12)16(2)4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,3H2,1-2H3,(H3-,13,14,15,20,21,22,23)/t5-,7-,8-,11-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate has a molecular weight of 391.28 g/mol, XLogP of -2.90, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-7-methyl-2-(methylamino)purin-9-ium-6-olate is sourced from PubChem (CID 10363021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).