[(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid

C10H12ClN4O7P — CID 174726573

IUPAC[(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid
SMILESO=P(O)(O)C1(n2cnc3c(Cl)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10(23(19,20)21)7(18)6(17)4(1-16)22-10/h2-4,6-7,16-18H,1H2,(H2,19,20,21)/t4-,6-,7-,10?/m1/s1
InChIKeyQIXBXXWNCKNFGJ-VTHZCTBJSA-N
MW366.65 g/mol
LogP-1.62
Rot. Bonds3

About [(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid

[(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid (PubChem CID 174726573) has the molecular formula C10H12ClN4O7P and a molecular weight of 366.65 g/mol. Its IUPAC name is [(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid
PubChem CID174726573
Molecular FormulaC10H12ClN4O7P
Molecular Weight366.65 g/mol
Exact Mass366.01
IUPAC Name[(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid
SMILESO=P(O)(O)C1(n2cnc3c(Cl)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10(23(19,20)21)7(18)6(17)4(1-16)22-10/h2-4,6-7,16-18H,1H2,(H2,19,20,21)/t4-,6-,7-,10?/m1/s1
InChIKeyQIXBXXWNCKNFGJ-VTHZCTBJSA-N
XLogP-1.62
TPSA171.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.65
LogP ≤ 5-1.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 126731683
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-chloromethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154422167
[(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-3,4-dihydroxy-5-(1-hydroxypentyl)oxolan-2-yl]phosphonic acid
CID 67826825
(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67861348
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-2-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70869409
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-(3-methylbut-3-enyl)oxolane-3,4-diol;diphosphono hydrogen phosphate
CID 174874829
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-methoxyoxolane-3,4-diol
CID 68646354
(2R,3R,4S,5R)-5-(6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10517505
(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 122362415
(2S,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 162030901
9-[(2S,3R,4S,5R)-2-bromo-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137229377

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid?
The IUPAC name of [(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid (CID 174726573) is [(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid.
What is the SMILES notation for [(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid?
The canonical SMILES for [(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid is O=P(O)(O)C1(n2cnc3c(Cl)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of [(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid?
The InChIKey is QIXBXXWNCKNFGJ-VTHZCTBJSA-N. The full InChI is InChI=1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10(23(19,20)21)7(18)6(17)4(1-16)22-10/h2-4,6-7,16-18H,1H2,(H2,19,20,21)/t4-,6-,7-,10?/m1/s1.
What are the key properties of [(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid?
[(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid has a molecular weight of 366.65 g/mol, XLogP of -1.62, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-2-(6-chloropurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]phosphonic acid is sourced from PubChem (CID 174726573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).