[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]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]propan-2-ylphosphonic acid

C59H87Cl3N15O22P3 — CID 165054504

About [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]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]propan-2-ylphosphonic acid

[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]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]propan-2-ylphosphonic acid (PubChem CID 165054504) has the molecular formula C59H87Cl3N15O22P3 and a molecular weight of 1557.71 g/mol. Its IUPAC name is [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]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]propan-2-ylphosphonic acid.

Molecular Properties

• Compound Name: [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]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]propan-2-ylphosphonic acid
• PubChem CID: 165054504
• Molecular Formula: C59H87Cl3N15O22P3
• Molecular Weight: 1557.71 g/mol
• Exact Mass: 1555.44
• IUPAC Name: [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]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]propan-2-ylphosphonic acid
• SMILES: CC(C)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(CC1CC1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(COCC1CC1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H31ClN5O8P.C20H29ClN5O7P.C18H27ClN5O7P/c22-21-25-18(24-12-3-1-2-4-12)13-7-23-27(19(13)26-21)20-17(29)16(28)14(35-20)9-34-15(36(30,31)32)10-33-8-11-5-6-11;21-20-24-17(23-11-3-1-2-4-11)12-8-22-26(18(12)25-20)19-16(28)15(27)13(33-19)9-32-14(34(29,30)31)7-10-5-6-10;1-18(2,32(27,28)29)30-8-11-12(25)13(26)16(31-11)24-15-10(7-20-24)14(22-17(19)23-15)21-9-5-3-4-6-9/h7,11-12,14-17,20,28-29H,1-6,8-10H2,(H,24,25,26)(H2,30,31,32);8,10-11,13-16,19,27-28H,1-7,9H2,(H,23,24,25)(H2,29,30,31);7,9,11-13,16,25-26H,3-6,8H2,1-2H3,(H,21,22,23)(H2,27,28,29)/t14-,15?,16-,17-,20-;13-,14?,15-,16-,19-;11-,12-,13-,16-/m111/s1
• InChIKey: QEPYBMWASDSHNU-QIMBOIHHSA-N
• XLogP: 4.56
• TPSA: 525.47 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 27
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.71
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]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]propan-2-ylphosphonic acid (CID 165054504) is [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]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]propan-2-ylphosphonic acid.

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

The canonical SMILES for [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]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]propan-2-ylphosphonic acid is CC(C)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.O=P(O)(O)C(CC1CC1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(COCC1CC1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is QEPYBMWASDSHNU-QIMBOIHHSA-N. The full InChI is InChI=1S/C21H31ClN5O8P.C20H29ClN5O7P.C18H27ClN5O7P/c22-21-25-18(24-12-3-1-2-4-12)13-7-23-27(19(13)26-21)20-17(29)16(28)14(35-20)9-34-15(36(30,31)32)10-33-8-11-5-6-11;21-20-24-17(23-11-3-1-2-4-11)12-8-22-26(18(12)25-20)19-16(28)15(27)13(33-19)9-32-14(34(29,30)31)7-10-5-6-10;1-18(2,32(27,28)29)30-8-11-12(25)13(26)16(31-11)24-15-10(7-20-24)14(22-17(19)23-15)21-9-5-3-4-6-9/h7,11-12,14-17,20,28-29H,1-6,8-10H2,(H,24,25,26)(H2,30,31,32);8,10-11,13-16,19,27-28H,1-7,9H2,(H,23,24,25)(H2,29,30,31);7,9,11-13,16,25-26H,3-6,8H2,1-2H3,(H,21,22,23)(H2,27,28,29)/t14-,15?,16-,17-,20-;13-,14?,15-,16-,19-;11-,12-,13-,16-/m111/s1.

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

[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]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]propan-2-ylphosphonic acid has a molecular weight of 1557.71 g/mol, XLogP of 4.56, 27 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(cyclopropylmethoxy)ethyl]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]propan-2-ylphosphonic acid is sourced from PubChem (CID 165054504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).