[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid

C60H83Cl3N15O18P3 — CID 164988924

About [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid

[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid (PubChem CID 164988924) has the molecular formula C60H83Cl3N15O18P3 and a molecular weight of 1501.69 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]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic 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]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
• PubChem CID: 164988924
• Molecular Formula: C60H83Cl3N15O18P3
• Molecular Weight: 1501.69 g/mol
• Exact Mass: 1499.43
• IUPAC Name: [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid
• SMILES: CC(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.O=P(O)(O)C(CC1CC1)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.O=P(O)(O)C(Cc1ccccc1)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1
• InChI: InChI=1S/C23H29ClN5O6P.C20H29ClN5O6P.C17H25ClN5O6P/c24-23-27-20(26-15-8-4-5-9-15)17-12-25-29(21(17)28-23)22-18(30)11-16(35-22)13-34-19(36(31,32)33)10-14-6-2-1-3-7-14;21-20-24-17(23-12-3-1-2-4-12)14-9-22-26(18(14)25-20)19-15(27)8-13(32-19)10-31-16(33(28,29)30)7-11-5-6-11;1-9(30(25,26)27)28-8-11-6-13(24)16(29-11)23-15-12(7-19-23)14(21-17(18)22-15)20-10-4-2-3-5-10/h1-3,6-7,12,15-16,18-19,22,30H,4-5,8-11,13H2,(H,26,27,28)(H2,31,32,33);9,11-13,15-16,19,27H,1-8,10H2,(H,23,24,25)(H2,28,29,30);7,9-11,13,16,24H,2-6,8H2,1H3,(H,20,21,22)(H2,25,26,27)/t16-,18+,19?,22+;13-,15+,16?,19+;9?,11-,13+,16+/m000/s1
• InChIKey: GOKHTWBMKCDGBV-AGYOCZOESA-N
• XLogP: 8.07
• TPSA: 455.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1501.69
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	27

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]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic 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]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid (CID 164988924) is [1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic 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]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic 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]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid is CC(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)P(=O)(O)O.O=P(O)(O)C(CC1CC1)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.O=P(O)(O)C(Cc1ccccc1)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]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?

The InChIKey is GOKHTWBMKCDGBV-AGYOCZOESA-N. The full InChI is InChI=1S/C23H29ClN5O6P.C20H29ClN5O6P.C17H25ClN5O6P/c24-23-27-20(26-15-8-4-5-9-15)17-12-25-29(21(17)28-23)22-18(30)11-16(35-22)13-34-19(36(31,32)33)10-14-6-2-1-3-7-14;21-20-24-17(23-12-3-1-2-4-12)14-9-22-26(18(14)25-20)19-15(27)8-13(32-19)10-31-16(33(28,29)30)7-11-5-6-11;1-9(30(25,26)27)28-8-11-6-13(24)16(29-11)23-15-12(7-19-23)14(21-17(18)22-15)20-10-4-2-3-5-10/h1-3,6-7,12,15-16,18-19,22,30H,4-5,8-11,13H2,(H,26,27,28)(H2,31,32,33);9,11-13,15-16,19,27H,1-8,10H2,(H,23,24,25)(H2,28,29,30);7,9-11,13,16,24H,2-6,8H2,1H3,(H,20,21,22)(H2,25,26,27)/t16-,18+,19?,22+;13-,15+,16?,19+;9?,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]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid?

[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid has a molecular weight of 1501.69 g/mol, XLogP of 8.07, 25 rotatable bonds, 12 hydrogen bond donors, and 27 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]-2-cyclopropylethyl]phosphonic acid;1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]ethylphosphonic acid;[1-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 164988924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).