[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

C17H24ClN4O7P — CID 161188518

IUPAC[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(CC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H24ClN4O7P/c18-17-20-11(5-9-3-1-2-4-9)10-6-19-22(15(10)21-17)16-14(24)13(23)12(29-16)7-28-8-30(25,26)27/h6,9,12-14,16,23-24H,1-5,7-8H2,(H2,25,26,27)/t12-,13-,14-,16-/m1/s1
InChIKeyUTKDTUIWRUQQQY-IXYNUQLISA-N
MW462.83 g/mol
LogP0.98
Rot. Bonds7

About [(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid

[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (PubChem CID 161188518) has the molecular formula C17H24ClN4O7P and a molecular weight of 462.83 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
PubChem CID161188518
Molecular FormulaC17H24ClN4O7P
Molecular Weight462.83 g/mol
Exact Mass462.11
IUPAC Name[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
SMILESO=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(CC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H24ClN4O7P/c18-17-20-11(5-9-3-1-2-4-9)10-6-19-22(15(10)21-17)16-14(24)13(23)12(29-16)7-28-8-30(25,26)27/h6,9,12-14,16,23-24H,1-5,7-8H2,(H2,25,26,27)/t12-,13-,14-,16-/m1/s1
InChIKeyUTKDTUIWRUQQQY-IXYNUQLISA-N
XLogP0.98
TPSA160.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.83
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-[6-chloro-4-(2,8-diazaspiro[3.5]nonan-2-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 174163585
[(2R,3S,4R,5R)-5-[5-chloro-7-(cyclobutylmethylamino)triazolo[4,5-d]pyrimidin-3-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 164819911
[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-[2-(dimethylamino)-2-oxoethoxy]phosphinic acid
CID 161173356
[(2R,3S,4R,5R)-5-[6-chloro-4-[(2E)-2-(naphthalen-1-ylmethylidene)hydrazinyl]pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 170699114
[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 146472884
[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid
CID 153359220
2-[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopropylmethylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]ethylsulfonylmethylphosphonic acid
CID 147680517
[(2R,5R,6R)-6-[6-chloro-4-[(2-chlorophenyl)methylamino]pyrazolo[3,4-d]pyrimidin-1-yl]-3,5-dihydroxyoxan-2-yl]methoxymethylphosphonic acid
CID 142587090
[2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-methoxypropan-2-yl]phosphonic acid
CID 167163280
[(2R,3S,4R)-5-(2-chloro-6-piperidin-1-ylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid
CID 154988330
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-(2-hydroxyethoxy)propan-2-yl]phosphonic acid
CID 148586099
[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-pyrimidin-2-ylpropan-2-yl]phosphonic acid
CID 175732723

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid (CID 161188518) is [(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(CC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
The InChIKey is UTKDTUIWRUQQQY-IXYNUQLISA-N. The full InChI is InChI=1S/C17H24ClN4O7P/c18-17-20-11(5-9-3-1-2-4-9)10-6-19-22(15(10)21-17)16-14(24)13(23)12(29-16)7-28-8-30(25,26)27/h6,9,12-14,16,23-24H,1-5,7-8H2,(H2,25,26,27)/t12-,13-,14-,16-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid has a molecular weight of 462.83 g/mol, XLogP of 0.98, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylmethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid is sourced from PubChem (CID 161188518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).