1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide

C26H30N8O7S — CID 87767359

About 1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide

1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide (PubChem CID 87767359) has the molecular formula C26H30N8O7S and a molecular weight of 598.64 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide.

Molecular Properties

• Compound Name: 1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide
• PubChem CID: 87767359
• Molecular Formula: C26H30N8O7S
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.20
• IUPAC Name: 1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide
• SMILES: O=C(Nc1cn[nH]c1-c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C26H30N8O7S/c35-11-17-20(36)21(37)25(41-17)34-13-27-19-23(29-15-8-4-5-9-15)31-22(32-24(19)34)18-16(10-28-33-18)30-26(38)42(39,40)12-14-6-2-1-3-7-14/h1-3,6-7,10,13,15,17,20-21,25,35-37H,4-5,8-9,11-12H2,(H,28,33)(H,30,38)(H,29,31,32)/t17-,20?,21?,25-/m1/s1
• InChIKey: DKXZNQYQKNEVRE-RZBJAIAPSA-N
• XLogP: 1.33
• TPSA: 217.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide (CID 87767359) is 1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide.

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

The canonical SMILES for 1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide is O=C(Nc1cn[nH]c1-c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)C(O)C3O)c2n1)S(=O)(=O)Cc1ccccc1.

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

The InChIKey is DKXZNQYQKNEVRE-RZBJAIAPSA-N. The full InChI is InChI=1S/C26H30N8O7S/c35-11-17-20(36)21(37)25(41-17)34-13-27-19-23(29-15-8-4-5-9-15)31-22(32-24(19)34)18-16(10-28-33-18)30-26(38)42(39,40)12-14-6-2-1-3-7-14/h1-3,6-7,10,13,15,17,20-21,25,35-37H,4-5,8-9,11-12H2,(H,28,33)(H,30,38)(H,29,31,32)/t17-,20?,21?,25-/m1/s1.

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

1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide has a molecular weight of 598.64 g/mol, XLogP of 1.33, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzylsulfonyl-N-[5-[6-(cyclopentylamino)-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-1H-pyrazol-4-yl]formamide is sourced from PubChem (CID 87767359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).