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

C25H33ClN5O9P — CID 170257645

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

[(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid (PubChem CID 170257645) has the molecular formula C25H33ClN5O9P and a molecular weight of 613.99 g/mol. Its IUPAC name is [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid.

Molecular Properties

• Compound Name: [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid
• PubChem CID: 170257645
• Molecular Formula: C25H33ClN5O9P
• Molecular Weight: 613.99 g/mol
• Exact Mass: 613.17
• IUPAC Name: [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid
• SMILES: O=P(O)(O)[C@@](CO)(COCc1ccccc1)OCC1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H33ClN5O9P/c26-24-29-21(28-16-8-4-5-9-16)17-10-27-31(22(17)30-24)23-20(34)19(33)18(40-23)12-39-25(13-32,41(35,36)37)14-38-11-15-6-2-1-3-7-15/h1-3,6-7,10,16,18-20,23,32-34H,4-5,8-9,11-14H2,(H,28,29,30)(H2,35,36,37)/t18?,19-,20-,23-,25+/m1/s1
• InChIKey: IGUAZBDGKDJVAL-USKGTWHSSA-N
• XLogP: 1.55
• TPSA: 201.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.99
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid (CID 170257645) is [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid.

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

The canonical SMILES for [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid is O=P(O)(O)[C@@](CO)(COCc1ccccc1)OCC1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is IGUAZBDGKDJVAL-USKGTWHSSA-N. The full InChI is InChI=1S/C25H33ClN5O9P/c26-24-29-21(28-16-8-4-5-9-16)17-10-27-31(22(17)30-24)23-20(34)19(33)18(40-23)12-39-25(13-32,41(35,36)37)14-38-11-15-6-2-1-3-7-15/h1-3,6-7,10,16,18-20,23,32-34H,4-5,8-9,11-14H2,(H,28,29,30)(H2,35,36,37)/t18?,19-,20-,23-,25+/m1/s1.

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

[(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid has a molecular weight of 613.99 g/mol, XLogP of 1.55, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-1-hydroxy-3-phenylmethoxypropan-2-yl]phosphonic acid is sourced from PubChem (CID 170257645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).