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

C17H25ClN5O7P — CID 148937320

IUPAC1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid
SMILESCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C17H25ClN5O7P/c1-8(31(26,27)28)29-7-11-12(24)13(25)16(30-11)23-15-10(6-19-23)14(21-17(18)22-15)20-9-4-2-3-5-9/h6,8-9,11-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28)/t8?,11-,12-,13-,16-/m1/s1
InChIKeyPNFBXEASENQIGI-JQGYAOAWSA-N
MW477.84 g/mol
LogP0.99
Rot. Bonds7

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

1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid (PubChem CID 148937320) has the molecular formula C17H25ClN5O7P and a molecular weight of 477.84 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid
PubChem CID148937320
Molecular FormulaC17H25ClN5O7P
Molecular Weight477.84 g/mol
Exact Mass477.12
IUPAC Name1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid
SMILESCC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C17H25ClN5O7P/c1-8(31(26,27)28)29-7-11-12(24)13(25)16(30-11)23-15-10(6-19-23)14(21-17(18)22-15)20-9-4-2-3-5-9/h6,8-9,11-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28)/t8?,11-,12-,13-,16-/m1/s1
InChIKeyPNFBXEASENQIGI-JQGYAOAWSA-N
XLogP0.99
TPSA172.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.84
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid?
The IUPAC name of 1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid (CID 148937320) is 1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid.
What is the SMILES notation for 1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid?
The canonical SMILES for 1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid is CC(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.
What is the InChIKey of 1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid?
The InChIKey is PNFBXEASENQIGI-JQGYAOAWSA-N. The full InChI is InChI=1S/C17H25ClN5O7P/c1-8(31(26,27)28)29-7-11-12(24)13(25)16(30-11)23-15-10(6-19-23)14(21-17(18)22-15)20-9-4-2-3-5-9/h6,8-9,11-13,16,24-25H,2-5,7H2,1H3,(H,20,21,22)(H2,26,27,28)/t8?,11-,12-,13-,16-/m1/s1.
What are the key properties of 1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid?
1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid has a molecular weight of 477.84 g/mol, XLogP of 0.99, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]ethylphosphonic acid is sourced from PubChem (CID 148937320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).