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

C17H23ClN9O6P — CID 148816613

IUPAC[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid
SMILESO=P(O)(O)C(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)c1nn[nH]n1
InChIInChI=1S/C17H23ClN9O6P/c18-17-21-12(20-8-3-1-2-4-8)10-6-19-27(14(10)22-17)15-11(28)5-9(33-15)7-32-16(34(29,30)31)13-23-25-26-24-13/h6,8-9,11,15-16,28H,1-5,7H2,(H,20,21,22)(H2,29,30,31)(H,23,24,25,26)/t9-,11+,15+,16?/m0/s1
InChIKeyOQYKHYOSXBWZMB-WGZJBVSRSA-N
MW515.86 g/mol
LogP0.89
Rot. Bonds8

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

[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid (PubChem CID 148816613) has the molecular formula C17H23ClN9O6P and a molecular weight of 515.86 g/mol. Its IUPAC name is [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid.

Molecular Properties

Compound Name[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid
PubChem CID148816613
Molecular FormulaC17H23ClN9O6P
Molecular Weight515.86 g/mol
Exact Mass515.12
IUPAC Name[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid
SMILESO=P(O)(O)C(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)c1nn[nH]n1
InChIInChI=1S/C17H23ClN9O6P/c18-17-21-12(20-8-3-1-2-4-8)10-6-19-27(14(10)22-17)15-11(28)5-9(33-15)7-32-16(34(29,30)31)13-23-25-26-24-13/h6,8-9,11,15-16,28H,1-5,7H2,(H,20,21,22)(H2,29,30,31)(H,23,24,25,26)/t9-,11+,15+,16?/m0/s1
InChIKeyOQYKHYOSXBWZMB-WGZJBVSRSA-N
XLogP0.89
TPSA206.31 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.86
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?
The IUPAC name of [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid (CID 148816613) is [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid.
What is the SMILES notation for [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?
The canonical SMILES for [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid is O=P(O)(O)C(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)c1nn[nH]n1.
What is the InChIKey of [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?
The InChIKey is OQYKHYOSXBWZMB-WGZJBVSRSA-N. The full InChI is InChI=1S/C17H23ClN9O6P/c18-17-21-12(20-8-3-1-2-4-8)10-6-19-27(14(10)22-17)15-11(28)5-9(33-15)7-32-16(34(29,30)31)13-23-25-26-24-13/h6,8-9,11,15-16,28H,1-5,7H2,(H,20,21,22)(H2,29,30,31)(H,23,24,25,26)/t9-,11+,15+,16?/m0/s1.
What are the key properties of [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?
[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid has a molecular weight of 515.86 g/mol, XLogP of 0.89, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid is sourced from PubChem (CID 148816613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).