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

C23H29ClN5O8PS — CID 153359039

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

[(1R)-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid (PubChem CID 153359039) has the molecular formula C23H29ClN5O8PS and a molecular weight of 602.01 g/mol. Its IUPAC name is [(1R)-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid
• PubChem CID: 153359039
• Molecular Formula: C23H29ClN5O8PS
• Molecular Weight: 602.01 g/mol
• Exact Mass: 601.12
• IUPAC Name: [(1R)-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid
• SMILES: O=P(O)(O)C(Cc1ccccc1)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H29ClN5O8PS/c24-23-27-20(26-14-8-4-5-9-14)15-11-25-29(21(15)28-23)22-19(31)18(30)16(37-22)12-39(35,36)17(38(32,33)34)10-13-6-2-1-3-7-13/h1-3,6-7,11,14,16-19,22,30-31H,4-5,8-10,12H2,(H,26,27,28)(H2,32,33,34)/t16-,17?,18-,19-,22-/m1/s1
• InChIKey: TXGGTRQBPNWULT-AZVOGJBZSA-N
• XLogP: 1.61
• TPSA: 196.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.01
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	5
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 [(1R)-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid?

The IUPAC name of [(1R)-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid (CID 153359039) is [(1R)-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid.

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

The canonical SMILES for [(1R)-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid is O=P(O)(O)C(Cc1ccccc1)S(=O)(=O)C[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.

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

The InChIKey is TXGGTRQBPNWULT-AZVOGJBZSA-N. The full InChI is InChI=1S/C23H29ClN5O8PS/c24-23-27-20(26-14-8-4-5-9-14)15-11-25-29(21(15)28-23)22-19(31)18(30)16(37-22)12-39(35,36)17(38(32,33)34)10-13-6-2-1-3-7-13/h1-3,6-7,11,14,16-19,22,30-31H,4-5,8-10,12H2,(H,26,27,28)(H2,32,33,34)/t16-,17?,18-,19-,22-/m1/s1.

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

[(1R)-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid has a molecular weight of 602.01 g/mol, XLogP of 1.61, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2S,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]-2-phenylethyl]phosphonic acid is sourced from PubChem (CID 153359039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).