[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid

C54H81Cl3N15O20P3 — CID 165044771

About [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid

[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid (PubChem CID 165044771) has the molecular formula C54H81Cl3N15O20P3 and a molecular weight of 1459.61 g/mol. Its IUPAC name is [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid
• PubChem CID: 165044771
• Molecular Formula: C54H81Cl3N15O20P3
• Molecular Weight: 1459.61 g/mol
• Exact Mass: 1457.41
• IUPAC Name: [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid
• SMILES: CC(C)(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.COCC(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.O=P(O)(O)C(CCO)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1
• InChI: InChI=1S/2C18H27ClN5O7P.C18H27ClN5O6P/c1-29-9-14(32(26,27)28)30-8-11-6-13(25)17(31-11)24-16-12(7-20-24)15(22-18(19)23-16)21-10-4-2-3-5-10;19-18-22-15(21-10-3-1-2-4-10)12-8-20-24(16(12)23-18)17-13(26)7-11(31-17)9-30-14(5-6-25)32(27,28)29;1-18(2,31(26,27)28)29-9-11-7-13(25)16(30-11)24-15-12(8-20-24)14(22-17(19)23-15)21-10-5-3-4-6-10/h7,10-11,13-14,17,25H,2-6,8-9H2,1H3,(H,21,22,23)(H2,26,27,28);8,10-11,13-14,17,25-26H,1-7,9H2,(H,21,22,23)(H2,27,28,29);8,10-11,13,16,25H,3-7,9H2,1-2H3,(H,21,22,23)(H2,26,27,28)/t2*11-,13+,14?,17+;11-,13+,16+/m000/s1
• InChIKey: OSFBJCLMCYNADC-RIPQISOKSA-N
• XLogP: 5.45
• TPSA: 485.01 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 25
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1459.61
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid?

The IUPAC name of [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid (CID 165044771) is [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid.

What is the SMILES notation for [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid?

The canonical SMILES for [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid is CC(C)(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.COCC(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.O=P(O)(O)C(CCO)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.

What is the InChIKey of [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid?

The InChIKey is OSFBJCLMCYNADC-RIPQISOKSA-N. The full InChI is InChI=1S/2C18H27ClN5O7P.C18H27ClN5O6P/c1-29-9-14(32(26,27)28)30-8-11-6-13(25)17(31-11)24-16-12(7-20-24)15(22-18(19)23-16)21-10-4-2-3-5-10;19-18-22-15(21-10-3-1-2-4-10)12-8-20-24(16(12)23-18)17-13(26)7-11(31-17)9-30-14(5-6-25)32(27,28)29;1-18(2,31(26,27)28)29-9-11-7-13(25)16(30-11)24-15-12(8-20-24)14(22-17(19)23-15)21-10-5-3-4-6-10/h7,10-11,13-14,17,25H,2-6,8-9H2,1H3,(H,21,22,23)(H2,26,27,28);8,10-11,13-14,17,25-26H,1-7,9H2,(H,21,22,23)(H2,27,28,29);8,10-11,13,16,25H,3-7,9H2,1-2H3,(H,21,22,23)(H2,26,27,28)/t2*11-,13+,14?,17+;11-,13+,16+/m000/s1.

What are the key properties of [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid?

[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid has a molecular weight of 1459.61 g/mol, XLogP of 5.45, 25 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-3-hydroxypropyl]phosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-methoxyethyl]phosphonic acid;2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]propan-2-ylphosphonic acid is sourced from PubChem (CID 165044771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).