[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid

C50H64Cl2N10O18P2 — CID 152809447

About [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid

[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid (PubChem CID 152809447) has the molecular formula C50H64Cl2N10O18P2 and a molecular weight of 1225.97 g/mol. Its IUPAC name is [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid
• PubChem CID: 152809447
• Molecular Formula: C50H64Cl2N10O18P2
• Molecular Weight: 1225.97 g/mol
• Exact Mass: 1224.33
• IUPAC Name: [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid
• SMILES: O=P(O)(O)[C@@](CO)(COCc1cccc(O[C@H]2[C@@H](O)[C@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)O[C@@H]2CO[C@@](CO)(COCc2ccccc2)P(=O)(O)O)c1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C50H64Cl2N10O18P2/c51-47-57-41(55-30-12-4-5-13-30)33-18-53-61(43(33)59-47)45-38(66)37(65)35(79-45)22-76-49(24-63,81(68,69)70)27-75-21-29-11-8-16-32(17-29)78-40-36(23-77-50(25-64,82(71,72)73)26-74-20-28-9-2-1-3-10-28)80-46(39(40)67)62-44-34(19-54-62)42(58-48(52)60-44)56-31-14-6-7-15-31/h1-3,8-11,16-19,30-31,35-40,45-46,63-67H,4-7,12-15,20-27H2,(H,55,57,59)(H,56,58,60)(H2,68,69,70)(H2,71,72,73)/t35-,36-,37-,38-,39-,40-,45-,46-,49+,50-/m1/s1
• InChIKey: SQINBEMZYAYCSA-PQRGWUFGSA-N
• XLogP: 3.51
• TPSA: 392.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.97
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid?

The IUPAC name of [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid (CID 152809447) is [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid.

What is the SMILES notation for [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid?

The canonical SMILES for [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid is O=P(O)(O)[C@@](CO)(COCc1cccc(O[C@H]2[C@@H](O)[C@H](n3ncc4c(NC5CCCC5)nc(Cl)nc43)O[C@@H]2CO[C@@](CO)(COCc2ccccc2)P(=O)(O)O)c1)OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid?

The InChIKey is SQINBEMZYAYCSA-PQRGWUFGSA-N. The full InChI is InChI=1S/C50H64Cl2N10O18P2/c51-47-57-41(55-30-12-4-5-13-30)33-18-53-61(43(33)59-47)45-38(66)37(65)35(79-45)22-76-49(24-63,81(68,69)70)27-75-21-29-11-8-16-32(17-29)78-40-36(23-77-50(25-64,82(71,72)73)26-74-20-28-9-2-1-3-10-28)80-46(39(40)67)62-44-34(19-54-62)42(58-48(52)60-44)56-31-14-6-7-15-31/h1-3,8-11,16-19,30-31,35-40,45-46,63-67H,4-7,12-15,20-27H2,(H,55,57,59)(H,56,58,60)(H2,68,69,70)(H2,71,72,73)/t35-,36-,37-,38-,39-,40-,45-,46-,49+,50-/m1/s1.

What are the key properties of [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid?

[(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid has a molecular weight of 1225.97 g/mol, XLogP of 3.51, 26 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[3-[[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-2-phosphonopropoxy]methyl]phenoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 152809447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).