N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide

C24H25FN8O8S — CID 87767360

About N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide

N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide (PubChem CID 87767360) has the molecular formula C24H25FN8O8S and a molecular weight of 604.58 g/mol. Its IUPAC name is N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide.

Molecular Properties

• Compound Name: N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide
• PubChem CID: 87767360
• Molecular Formula: C24H25FN8O8S
• Molecular Weight: 604.58 g/mol
• Exact Mass: 604.15
• IUPAC Name: N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide
• SMILES: O=CN(c1cn[nH]c1-c1nc(NC2CCOC2)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1)S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H25FN8O8S/c25-12-1-3-14(4-2-12)42(38,39)33(11-35)15-7-27-31-17(15)21-29-22(28-13-5-6-40-9-13)18-23(30-21)32(10-26-18)24-20(37)19(36)16(8-34)41-24/h1-4,7,10-11,13,16,19-20,24,34,36-37H,5-6,8-9H2,(H,27,31)(H,28,29,30)/t13?,16-,19?,20?,24-/m1/s1
• InChIKey: KCURLHASOIWYQB-ZBOHHRDNSA-N
• XLogP: -0.48
• TPSA: 217.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide?

The IUPAC name of N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide (CID 87767360) is N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide.

What is the SMILES notation for N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide?

The canonical SMILES for N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide is O=CN(c1cn[nH]c1-c1nc(NC2CCOC2)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1)S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide?

The InChIKey is KCURLHASOIWYQB-ZBOHHRDNSA-N. The full InChI is InChI=1S/C24H25FN8O8S/c25-12-1-3-14(4-2-12)42(38,39)33(11-35)15-7-27-31-17(15)21-29-22(28-13-5-6-40-9-13)18-23(30-21)32(10-26-18)24-20(37)19(36)16(8-34)41-24/h1-4,7,10-11,13,16,19-20,24,34,36-37H,5-6,8-9H2,(H,27,31)(H,28,29,30)/t13?,16-,19?,20?,24-/m1/s1.

What are the key properties of N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide?

N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide has a molecular weight of 604.58 g/mol, XLogP of -0.48, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(oxolan-3-ylamino)purin-2-yl]-1H-pyrazol-4-yl]-N-(4-fluorophenyl)sulfonylformamide is sourced from PubChem (CID 87767360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).