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

C18H25ClN5O8P — CID 153359220

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

[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid (PubChem CID 153359220) has the molecular formula C18H25ClN5O8P and a molecular weight of 505.85 g/mol. Its IUPAC name is [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid.

Molecular Properties

• Compound Name: [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid
• PubChem CID: 153359220
• Molecular Formula: C18H25ClN5O8P
• Molecular Weight: 505.85 g/mol
• Exact Mass: 505.11
• IUPAC Name: [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid
• SMILES: O=P(O)(O)C1(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)COC1
• InChI: InChI=1S/C18H25ClN5O8P/c19-17-22-14(21-9-3-1-2-4-9)10-5-20-24(15(10)23-17)16-13(26)12(25)11(32-16)6-31-18(7-30-8-18)33(27,28)29/h5,9,11-13,16,25-26H,1-4,6-8H2,(H,21,22,23)(H2,27,28,29)/t11-,12-,13-,16-/m1/s1
• InChIKey: JAOQXUPIVROWPZ-BRXULGCHSA-N
• XLogP: 0.37
• TPSA: 181.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.85
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid?

The IUPAC name of [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid (CID 153359220) is [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid.

What is the SMILES notation for [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid?

The canonical SMILES for [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid is O=P(O)(O)C1(OC[C@H]2O[C@@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)[C@H](O)[C@@H]2O)COC1.

What is the InChIKey of [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid?

The InChIKey is JAOQXUPIVROWPZ-BRXULGCHSA-N. The full InChI is InChI=1S/C18H25ClN5O8P/c19-17-22-14(21-9-3-1-2-4-9)10-5-20-24(15(10)23-17)16-13(26)12(25)11(32-16)6-31-18(7-30-8-18)33(27,28)29/h5,9,11-13,16,25-26H,1-4,6-8H2,(H,21,22,23)(H2,27,28,29)/t11-,12-,13-,16-/m1/s1.

What are the key properties of [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid?

[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid has a molecular weight of 505.85 g/mol, XLogP of 0.37, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid is sourced from PubChem (CID 153359220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).