[(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

C20H24ClN4O8PS — CID 162148676

About [(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid

[(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (PubChem CID 162148676) has the molecular formula C20H24ClN4O8PS and a molecular weight of 546.93 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• PubChem CID: 162148676
• Molecular Formula: C20H24ClN4O8PS
• Molecular Weight: 546.93 g/mol
• Exact Mass: 546.07
• IUPAC Name: [(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid
• SMILES: C[C@H](Cc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1
• InChI: InChI=1S/C20H24ClN4O8PS/c1-11(12-5-3-2-4-6-12)7-13-15-18(24-20(21)23-13)25(9-22-15)19-17(27)16(26)14(33-19)8-35(31,32)10-34(28,29)30/h2-6,9,11,14,16-17,19,26-27H,7-8,10H2,1H3,(H2,28,29,30)/t11-,14-,16-,17-,19-/m1/s1
• InChIKey: ZKXDGSWRCRVGLR-MMKFELLXSA-N
• XLogP: 1.00
• TPSA: 184.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.93
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The IUPAC name of [(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid (CID 162148676) is [(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid.

What is the SMILES notation for [(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The canonical SMILES for [(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is C[C@H](Cc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CS(=O)(=O)CP(=O)(O)O)[C@@H](O)[C@H]1O)c1ccccc1.

What is the InChIKey of [(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

The InChIKey is ZKXDGSWRCRVGLR-MMKFELLXSA-N. The full InChI is InChI=1S/C20H24ClN4O8PS/c1-11(12-5-3-2-4-6-12)7-13-15-18(24-20(21)23-13)25(9-22-15)19-17(27)16(26)14(33-19)8-35(31,32)10-34(28,29)30/h2-6,9,11,14,16-17,19,26-27H,7-8,10H2,1H3,(H2,28,29,30)/t11-,14-,16-,17-,19-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid?

[(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid has a molecular weight of 546.93 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-[2-chloro-6-[(2R)-2-phenylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfonylmethylphosphonic acid is sourced from PubChem (CID 162148676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).