[2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid

C22H36N5O8P — CID 161009275

About [2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid

[2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid (PubChem CID 161009275) has the molecular formula C22H36N5O8P and a molecular weight of 529.53 g/mol. Its IUPAC name is [2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid
• PubChem CID: 161009275
• Molecular Formula: C22H36N5O8P
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.23
• IUPAC Name: [2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid
• SMILES: CCCCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(C)(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
• InChI: InChI=1S/C22H36N5O8P/c1-3-4-9-16-25-19(24-13-7-5-6-8-13)14-10-23-27(20(14)26-16)21-18(30)17(29)15(35-21)11-34-22(2,12-28)36(31,32)33/h10,13,15,17-18,21,28-30H,3-9,11-12H2,1-2H3,(H,24,25,26)(H2,31,32,33)/t15-,17-,18-,21-,22?/m1/s1
• InChIKey: UANIMZDIQKDNER-HMEVAIEQSA-N
• XLogP: 1.05
• TPSA: 192.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid?

The IUPAC name of [2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid (CID 161009275) is [2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid.

What is the SMILES notation for [2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid?

The canonical SMILES for [2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid is CCCCc1nc(NC2CCCC2)c2cnn([C@@H]3O[C@H](COC(C)(CO)P(=O)(O)O)[C@@H](O)[C@H]3O)c2n1.

What is the InChIKey of [2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid?

The InChIKey is UANIMZDIQKDNER-HMEVAIEQSA-N. The full InChI is InChI=1S/C22H36N5O8P/c1-3-4-9-16-25-19(24-13-7-5-6-8-13)14-10-23-27(20(14)26-16)21-18(30)17(29)15(35-21)11-34-22(2,12-28)36(31,32)33/h10,13,15,17-18,21,28-30H,3-9,11-12H2,1-2H3,(H,24,25,26)(H2,31,32,33)/t15-,17-,18-,21-,22?/m1/s1.

What are the key properties of [2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid?

[2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid has a molecular weight of 529.53 g/mol, XLogP of 1.05, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2R,3S,4R,5R)-5-[6-butyl-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 161009275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).