[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

C20H31ClN5O10P — CID 148586099

About [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

[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 (PubChem CID 148586099) has the molecular formula C20H31ClN5O10P and a molecular weight of 567.92 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]-1-hydroxy-3-(2-hydroxyethoxy)propan-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]-1-hydroxy-3-(2-hydroxyethoxy)propan-2-yl]phosphonic acid
• PubChem CID: 148586099
• Molecular Formula: C20H31ClN5O10P
• Molecular Weight: 567.92 g/mol
• Exact Mass: 567.15
• 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]-1-hydroxy-3-(2-hydroxyethoxy)propan-2-yl]phosphonic acid
• SMILES: O=P(O)(O)C(CO)(COCCO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H31ClN5O10P/c21-19-24-16(23-11-3-1-2-4-11)12-7-22-26(17(12)25-19)18-15(30)14(29)13(36-18)8-35-20(9-28,37(31,32)33)10-34-6-5-27/h7,11,13-15,18,27-30H,1-6,8-10H2,(H,23,24,25)(H2,31,32,33)/t13-,14-,15-,18-,20?/m1/s1
• InChIKey: MZSNAFULIPWVQK-FSXPKSEBSA-N
• XLogP: -0.65
• TPSA: 221.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.92
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

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]-1-hydroxy-3-(2-hydroxyethoxy)propan-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]-1-hydroxy-3-(2-hydroxyethoxy)propan-2-yl]phosphonic acid (CID 148586099) is [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.

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]-1-hydroxy-3-(2-hydroxyethoxy)propan-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]-1-hydroxy-3-(2-hydroxyethoxy)propan-2-yl]phosphonic acid is O=P(O)(O)C(CO)(COCCO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

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]-1-hydroxy-3-(2-hydroxyethoxy)propan-2-yl]phosphonic acid?

The InChIKey is MZSNAFULIPWVQK-FSXPKSEBSA-N. The full InChI is InChI=1S/C20H31ClN5O10P/c21-19-24-16(23-11-3-1-2-4-11)12-7-22-26(17(12)25-19)18-15(30)14(29)13(36-18)8-35-20(9-28,37(31,32)33)10-34-6-5-27/h7,11,13-15,18,27-30H,1-6,8-10H2,(H,23,24,25)(H2,31,32,33)/t13-,14-,15-,18-,20?/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]-1-hydroxy-3-(2-hydroxyethoxy)propan-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]-1-hydroxy-3-(2-hydroxyethoxy)propan-2-yl]phosphonic acid has a molecular weight of 567.92 g/mol, XLogP of -0.65, 12 rotatable bonds, 7 hydrogen bond donors, and 13 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]-1-hydroxy-3-(2-hydroxyethoxy)propan-2-yl]phosphonic acid is sourced from PubChem (CID 148586099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).