[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid

C44H64Cl2N10O22P2 — CID 153359038

About [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid

[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid (PubChem CID 153359038) has the molecular formula C44H64Cl2N10O22P2 and a molecular weight of 1217.90 g/mol. Its IUPAC name is [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid
• PubChem CID: 153359038
• Molecular Formula: C44H64Cl2N10O22P2
• Molecular Weight: 1217.90 g/mol
• Exact Mass: 1216.30
• IUPAC Name: [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid
• SMILES: CCOC(=O)COC[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1OCCOC(=O)COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C44H64Cl2N10O22P2/c1-2-72-29(59)17-70-22-44(20-58,80(67,68)69)76-16-28-34(33(63)40(78-28)56-38-26(14-48-56)36(52-42(46)54-38)50-24-9-5-6-10-24)74-12-11-73-30(60)18-71-21-43(19-57,79(64,65)66)75-15-27-31(61)32(62)39(77-27)55-37-25(13-47-55)35(51-41(45)53-37)49-23-7-3-4-8-23/h13-14,23-24,27-28,31-34,39-40,57-58,61-63H,2-12,15-22H2,1H3,(H,49,51,53)(H,50,52,54)(H2,64,65,66)(H2,67,68,69)/t27-,28-,31-,32-,33-,34-,39-,40-,43-,44+/m1/s1
• InChIKey: DKBZRKQBJOAMSA-SJLCQUFJSA-N
• XLogP: -0.15
• TPSA: 444.68 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.90
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid?

The IUPAC name of [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid (CID 153359038) is [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid.

What is the SMILES notation for [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid?

The canonical SMILES for [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid is CCOC(=O)COC[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1OCCOC(=O)COC[C@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O)P(=O)(O)O.

What is the InChIKey of [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid?

The InChIKey is DKBZRKQBJOAMSA-SJLCQUFJSA-N. The full InChI is InChI=1S/C44H64Cl2N10O22P2/c1-2-72-29(59)17-70-22-44(20-58,80(67,68)69)76-16-28-34(33(63)40(78-28)56-38-26(14-48-56)36(52-42(46)54-38)50-24-9-5-6-10-24)74-12-11-73-30(60)18-71-21-43(19-57,79(64,65)66)75-15-27-31(61)32(62)39(77-27)55-37-25(13-47-55)35(51-41(45)53-37)49-23-7-3-4-8-23/h13-14,23-24,27-28,31-34,39-40,57-58,61-63H,2-12,15-22H2,1H3,(H,49,51,53)(H,50,52,54)(H2,64,65,66)(H2,67,68,69)/t27-,28-,31-,32-,33-,34-,39-,40-,43-,44+/m1/s1.

What are the key properties of [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid?

[(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid has a molecular weight of 1217.90 g/mol, XLogP of -0.15, 29 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3-[2-[2-[(2R)-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]acetyl]oxyethoxy]-4-hydroxyoxolan-2-yl]methoxy]-1-(2-ethoxy-2-oxoethoxy)-3-hydroxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 153359038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).