[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid

C53H75Cl3N19O21P3 — CID 165087746

About [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid

[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid (PubChem CID 165087746) has the molecular formula C53H75Cl3N19O21P3 and a molecular weight of 1513.58 g/mol. Its IUPAC name is [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid
• PubChem CID: 165087746
• Molecular Formula: C53H75Cl3N19O21P3
• Molecular Weight: 1513.58 g/mol
• Exact Mass: 1511.37
• IUPAC Name: [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid
• SMILES: O=P(O)(O)C(CO)(CO)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.O=P(O)(O)C(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)c1nn[nH]n1.O=P(O)(O)C1(OC[C@@H]2C[C@@H](O)[C@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)O2)COC1
• InChI: InChI=1S/C18H27ClN5O8P.C18H25ClN5O7P.C17H23ClN9O6P/c19-17-22-14(21-10-3-1-2-4-10)12-6-20-24(15(12)23-17)16-13(27)5-11(32-16)7-31-18(8-25,9-26)33(28,29)30;19-17-22-14(21-10-3-1-2-4-10)12-6-20-24(15(12)23-17)16-13(25)5-11(31-16)7-30-18(8-29-9-18)32(26,27)28;18-17-21-12(20-8-3-1-2-4-8)10-6-19-27(14(10)22-17)15-11(28)5-9(33-15)7-32-16(34(29,30)31)13-23-25-26-24-13/h6,10-11,13,16,25-27H,1-5,7-9H2,(H,21,22,23)(H2,28,29,30);6,10-11,13,16,25H,1-5,7-9H2,(H,21,22,23)(H2,26,27,28);6,8-9,11,15-16,28H,1-5,7H2,(H,20,21,22)(H2,29,30,31)(H,23,24,25,26)/t2*11-,13+,16+;9-,11+,15+,16?/m000/s1
• InChIKey: WEETZFHRSNCTOP-IEQCUTAQSA-N
• XLogP: 2.65
• TPSA: 559.70 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 33
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.58
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?

The IUPAC name of [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid (CID 165087746) is [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid.

What is the SMILES notation for [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?

The canonical SMILES for [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid is O=P(O)(O)C(CO)(CO)OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1.O=P(O)(O)C(OC[C@@H]1C[C@@H](O)[C@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)O1)c1nn[nH]n1.O=P(O)(O)C1(OC[C@@H]2C[C@@H](O)[C@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)O2)COC1.

What is the InChIKey of [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?

The InChIKey is WEETZFHRSNCTOP-IEQCUTAQSA-N. The full InChI is InChI=1S/C18H27ClN5O8P.C18H25ClN5O7P.C17H23ClN9O6P/c19-17-22-14(21-10-3-1-2-4-10)12-6-20-24(15(12)23-17)16-13(27)5-11(32-16)7-31-18(8-25,9-26)33(28,29)30;19-17-22-14(21-10-3-1-2-4-10)12-6-20-24(15(12)23-17)16-13(25)5-11(31-16)7-30-18(8-29-9-18)32(26,27)28;18-17-21-12(20-8-3-1-2-4-8)10-6-19-27(14(10)22-17)15-11(28)5-9(33-15)7-32-16(34(29,30)31)13-23-25-26-24-13/h6,10-11,13,16,25-27H,1-5,7-9H2,(H,21,22,23)(H2,28,29,30);6,10-11,13,16,25H,1-5,7-9H2,(H,21,22,23)(H2,26,27,28);6,8-9,11,15-16,28H,1-5,7H2,(H,20,21,22)(H2,29,30,31)(H,23,24,25,26)/t2*11-,13+,16+;9-,11+,15+,16?/m000/s1.

What are the key properties of [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid?

[2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid has a molecular weight of 1513.58 g/mol, XLogP of 2.65, 24 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]-1,3-dihydroxypropan-2-yl]phosphonic acid;[3-[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy]oxetan-3-yl]phosphonic acid;[[(2S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-4-hydroxyoxolan-2-yl]methoxy-(2H-tetrazol-5-yl)methyl]phosphonic acid is sourced from PubChem (CID 165087746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).