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

C19H29ClN5O8P — CID 149203555

IUPAC[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid
SMILESCC(CCO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C19H29ClN5O8P/c1-19(6-7-26,34(29,30)31)32-9-12-13(27)14(28)17(33-12)25-16-11(8-21-25)15(23-18(20)24-16)22-10-4-2-3-5-10/h8,10,12-14,17,26-28H,2-7,9H2,1H3,(H,22,23,24)(H2,29,30,31)/t12-,13-,14-,17-,19?/m1/s1
InChIKeyXFDYBFPHJWEVAA-RXUYWNQFSA-N
MW521.90 g/mol
LogP0.75
Rot. Bonds9

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

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid (PubChem CID 149203555) has the molecular formula C19H29ClN5O8P and a molecular weight of 521.90 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid
PubChem CID149203555
Molecular FormulaC19H29ClN5O8P
Molecular Weight521.90 g/mol
Exact Mass521.14
IUPAC Name[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid
SMILESCC(CCO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIInChI=1S/C19H29ClN5O8P/c1-19(6-7-26,34(29,30)31)32-9-12-13(27)14(28)17(33-12)25-16-11(8-21-25)15(23-18(20)24-16)22-10-4-2-3-5-10/h8,10,12-14,17,26-28H,2-7,9H2,1H3,(H,22,23,24)(H2,29,30,31)/t12-,13-,14-,17-,19?/m1/s1
InChIKeyXFDYBFPHJWEVAA-RXUYWNQFSA-N
XLogP0.75
TPSA192.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500521.90
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic 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 [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid?
The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid (CID 149203555) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid.
What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid?
The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid is CC(CCO)(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 [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid?
The InChIKey is XFDYBFPHJWEVAA-RXUYWNQFSA-N. The full InChI is InChI=1S/C19H29ClN5O8P/c1-19(6-7-26,34(29,30)31)32-9-12-13(27)14(28)17(33-12)25-16-11(8-21-25)15(23-18(20)24-16)22-10-4-2-3-5-10/h8,10,12-14,17,26-28H,2-7,9H2,1H3,(H,22,23,24)(H2,29,30,31)/t12-,13-,14-,17-,19?/m1/s1.
What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid?
[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid has a molecular weight of 521.90 g/mol, XLogP of 0.75, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-4-hydroxybutan-2-yl]phosphonic acid is sourced from PubChem (CID 149203555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).