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

C33H36N6O6S — CID 18348448

IUPACN-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
SMILESCOCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CS(=O)(=O)NCc4ccccc4)nc32)C(O)C1O
InChIInChI=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)
InChIKeyMUYKXAOUCIPCST-UHFFFAOYSA-N
MW644.75 g/mol
LogP2.96
Rot. Bonds13

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

N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide (PubChem CID 18348448) has the molecular formula C33H36N6O6S and a molecular weight of 644.75 g/mol. Its IUPAC name is N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
PubChem CID18348448
Molecular FormulaC33H36N6O6S
Molecular Weight644.75 g/mol
Exact Mass644.24
IUPAC NameN-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
SMILESCOCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CS(=O)(=O)NCc4ccccc4)nc32)C(O)C1O
InChIInChI=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)
InChIKeyMUYKXAOUCIPCST-UHFFFAOYSA-N
XLogP2.96
TPSA160.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

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
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18348398
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348451
N-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18317209
methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 18348416
[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate
CID 70186998
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(2-methylpropylsulfonylamino)methyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947458
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947461
N-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(1-ethyl-1,2,4-triazol-3-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 10168599
2-[cyclopentyl(propan-2-yl)amino]-N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]ethanesulfonamide
CID 10190225

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide?
The IUPAC name of N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide (CID 18348448) is N-benzyl-1-[9-[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-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide?
The canonical SMILES for N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide is COCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CS(=O)(=O)NCc4ccccc4)nc32)C(O)C1O.
What is the InChIKey of N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide?
The InChIKey is MUYKXAOUCIPCST-UHFFFAOYSA-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).
What are the key properties of N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide?
N-benzyl-1-[9-[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-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide is sourced from PubChem (CID 18348448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).