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

C19H26ClN4O8P — CID 147968987

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

[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid (PubChem CID 147968987) has the molecular formula C19H26ClN4O8P and a molecular weight of 504.86 g/mol. Its IUPAC name is [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-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[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid
• PubChem CID: 147968987
• Molecular Formula: C19H26ClN4O8P
• Molecular Weight: 504.86 g/mol
• Exact Mass: 504.12
• IUPAC Name: [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-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)cc(Cl)nc43)[C@H](O)[C@@H]2O)COC1
• InChI: InChI=1S/C19H26ClN4O8P/c20-14-5-12(22-10-3-1-2-4-10)11-6-21-24(17(11)23-14)18-16(26)15(25)13(32-18)7-31-19(8-30-9-19)33(27,28)29/h5-6,10,13,15-16,18,25-26H,1-4,7-9H2,(H,22,23)(H2,27,28,29)/t13-,15-,16-,18-/m1/s1
• InChIKey: IQYYFGGYBNRFME-GFOCRRMGSA-N
• XLogP: 0.98
• TPSA: 168.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.86
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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[5,4-b]pyridin-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[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid (CID 147968987) is [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-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[5,4-b]pyridin-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[5,4-b]pyridin-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)cc(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[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid?

The InChIKey is IQYYFGGYBNRFME-GFOCRRMGSA-N. The full InChI is InChI=1S/C19H26ClN4O8P/c20-14-5-12(22-10-3-1-2-4-10)11-6-21-24(17(11)23-14)18-16(26)15(25)13(32-18)7-31-19(8-30-9-19)33(27,28)29/h5-6,10,13,15-16,18,25-26H,1-4,7-9H2,(H,22,23)(H2,27,28,29)/t13-,15-,16-,18-/m1/s1.

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

[3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid has a molecular weight of 504.86 g/mol, XLogP of 0.98, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid is sourced from PubChem (CID 147968987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).