N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide

C33H36N6O6S — CID 59975316

About N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide

N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide (PubChem CID 59975316) has the molecular formula C33H36N6O6S and a molecular weight of 644.75 g/mol. Its IUPAC name is N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
• PubChem CID: 59975316
• Molecular Formula: C33H36N6O6S
• Molecular Weight: 644.75 g/mol
• Exact Mass: 644.24
• IUPAC Name: N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
• SMILES: COC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CS(=O)(=O)NCc4ccccc4)nc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C33H36N6O6S/c1-44-19-26-29(40)30(41)33(45-26)39-21-35-28-31(34-18-25(23-13-7-3-8-14-23)24-15-9-4-10-16-24)37-27(38-32(28)39)20-46(42,43)36-17-22-11-5-2-6-12-22/h2-16,21,25-26,29-30,33,36,40-41H,17-20H2,1H3,(H,34,37,38)/t26-,29-,30-,33-/m1/s1
• InChIKey: MUYKXAOUCIPCST-FTBITJBVSA-N
• XLogP: 2.96
• TPSA: 160.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.75
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide?

The IUPAC name of N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide (CID 59975316) is N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide.

What is the SMILES notation for N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide?

The canonical SMILES for N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide is COC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CS(=O)(=O)NCc4ccccc4)nc32)[C@H](O)[C@@H]1O.

What is the InChIKey of N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide?

The InChIKey is MUYKXAOUCIPCST-FTBITJBVSA-N. The full InChI is InChI=1S/C33H36N6O6S/c1-44-19-26-29(40)30(41)33(45-26)39-21-35-28-31(34-18-25(23-13-7-3-8-14-23)24-15-9-4-10-16-24)37-27(38-32(28)39)20-46(42,43)36-17-22-11-5-2-6-12-22/h2-16,21,25-26,29-30,33,36,40-41H,17-20H2,1H3,(H,34,37,38)/t26-,29-,30-,33-/m1/s1.

What are the key properties of N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide?

N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide has a molecular weight of 644.75 g/mol, XLogP of 2.96, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide is sourced from PubChem (CID 59975316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).