[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid

C17H23ClN9O7P — CID 147584907

IUPAC[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid
SMILESO=P(O)(O)C(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1nn[nH]n1
InChIInChI=1S/C17H23ClN9O7P/c18-17-21-12(20-7-3-1-2-4-7)8-5-19-27(14(8)22-17)15-11(29)10(28)9(34-15)6-33-16(35(30,31)32)13-23-25-26-24-13/h5,7,9-11,15-16,28-29H,1-4,6H2,(H,20,21,22)(H2,30,31,32)(H,23,24,25,26)/t9-,10-,11-,15-,16?/m1/s1
InChIKeyFXDOSQWZMWBRDY-CLBLVCIUSA-N
MW531.85 g/mol
LogP-0.14
Rot. Bonds8

About [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid

[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid (PubChem CID 147584907) has the molecular formula C17H23ClN9O7P and a molecular weight of 531.85 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid
PubChem CID147584907
Molecular FormulaC17H23ClN9O7P
Molecular Weight531.85 g/mol
Exact Mass531.11
IUPAC Name[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid
SMILESO=P(O)(O)C(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1nn[nH]n1
InChIInChI=1S/C17H23ClN9O7P/c18-17-21-12(20-7-3-1-2-4-7)8-5-19-27(14(8)22-17)15-11(29)10(28)9(34-15)6-33-16(35(30,31)32)13-23-25-26-24-13/h5,7,9-11,15-16,28-29H,1-4,6H2,(H,20,21,22)(H2,30,31,32)(H,23,24,25,26)/t9-,10-,11-,15-,16?/m1/s1
InChIKeyFXDOSQWZMWBRDY-CLBLVCIUSA-N
XLogP-0.14
TPSA226.54 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500531.85
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid (CID 147584907) is [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid is O=P(O)(O)C(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)c1nn[nH]n1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?
The InChIKey is FXDOSQWZMWBRDY-CLBLVCIUSA-N. The full InChI is InChI=1S/C17H23ClN9O7P/c18-17-21-12(20-7-3-1-2-4-7)8-5-19-27(14(8)22-17)15-11(29)10(28)9(34-15)6-33-16(35(30,31)32)13-23-25-26-24-13/h5,7,9-11,15-16,28-29H,1-4,6H2,(H,20,21,22)(H2,30,31,32)(H,23,24,25,26)/t9-,10-,11-,15-,16?/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?
[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid has a molecular weight of 531.85 g/mol, XLogP of -0.14, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid is sourced from PubChem (CID 147584907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).