[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane

C59H96Cl3N14O26P3 — CID 164958086

About [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane (PubChem CID 164958086) has the molecular formula C59H96Cl3N14O26P3 and a molecular weight of 1616.77 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane.

Molecular Properties

• Compound Name: [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane
• PubChem CID: 164958086
• Molecular Formula: C59H96Cl3N14O26P3
• Molecular Weight: 1616.77 g/mol
• Exact Mass: 1614.49
• IUPAC Name: [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane
• SMILES: C.C.C.CC(C)OC[C@](CO)(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(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(CO)OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C21H33ClN5O9P.C18H26ClN4O8P.C17H25ClN5O9P.3CH4/c1-11(2)34-10-21(9-28,37(31,32)33)35-8-14-15(29)16(30)19(36-14)27-18-13(7-23-27)17(25-20(22)26-18)24-12-5-3-4-6-12;19-18-21-15(20-9-3-1-2-4-9)10-5-6-23(16(10)22-18)17-14(26)13(25)11(31-17)8-30-12(7-24)32(27,28)29;18-16-21-13(20-8-2-1-3-8)9-4-19-23(14(9)22-16)15-12(27)11(26)10(32-15)5-31-17(6-24,7-25)33(28,29)30;;;/h7,11-12,14-16,19,28-30H,3-6,8-10H2,1-2H3,(H,24,25,26)(H2,31,32,33);5-6,9,11-14,17,24-26H,1-4,7-8H2,(H,20,21,22)(H2,27,28,29);4,8,10-12,15,24-27H,1-3,5-7H2,(H,20,21,22)(H2,28,29,30);3*1H4/t14-,15-,16-,19-,21-;11-,12?,13-,14-,17-;10-,11-,12-,15-;;;/m111.../s1
• InChIKey: BLGHWOVSGNLXAL-MESIRJTLSA-N
• XLogP: 2.18
• TPSA: 593.50 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1616.77
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane?

The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane (CID 164958086) is [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane.

What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane?

The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane is C.C.C.CC(C)OC[C@](CO)(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(CO)(CO)OC[C@H]1O[C@@H](n2ncc3c(NC4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.O=P(O)(O)C(CO)OC[C@H]1O[C@@H](n2ccc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane?

The InChIKey is BLGHWOVSGNLXAL-MESIRJTLSA-N. The full InChI is InChI=1S/C21H33ClN5O9P.C18H26ClN4O8P.C17H25ClN5O9P.3CH4/c1-11(2)34-10-21(9-28,37(31,32)33)35-8-14-15(29)16(30)19(36-14)27-18-13(7-23-27)17(25-20(22)26-18)24-12-5-3-4-6-12;19-18-21-15(20-9-3-1-2-4-9)10-5-6-23(16(10)22-18)17-14(26)13(25)11(31-17)8-30-12(7-24)32(27,28)29;18-16-21-13(20-8-2-1-3-8)9-4-19-23(14(9)22-16)15-12(27)11(26)10(32-15)5-31-17(6-24,7-25)33(28,29)30;;;/h7,11-12,14-16,19,28-30H,3-6,8-10H2,1-2H3,(H,24,25,26)(H2,31,32,33);5-6,9,11-14,17,24-26H,1-4,7-8H2,(H,20,21,22)(H2,27,28,29);4,8,10-12,15,24-27H,1-3,5-7H2,(H,20,21,22)(H2,28,29,30);3*1H4/t14-,15-,16-,19-,21-;11-,12?,13-,14-,17-;10-,11-,12-,15-;;;/m111.../s1.

What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane?

[2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane has a molecular weight of 1616.77 g/mol, XLogP of 2.18, 28 rotatable bonds, 19 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclobutylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-propan-2-yloxypropan-2-yl]phosphonic acid;[1-[[(2R,3S,4R,5R)-5-[2-chloro-4-(cyclopentylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-hydroxyethyl]phosphonic acid;methane is sourced from PubChem (CID 164958086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).