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

C30H38N6O6S — CID 18348398

IUPACN-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
SMILESCOCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNS(=O)(=O)CC(C)C)nc32)C(O)C1O
InChIInChI=1S/C30H38N6O6S/c1-19(2)17-43(39,40)33-15-24-34-28(31-14-22(20-10-6-4-7-11-20)21-12-8-5-9-13-21)25-29(35-24)36(18-32-25)30-27(38)26(37)23(42-30)16-41-3/h4-13,18-19,22-23,26-27,30,33,37-38H,14-17H2,1-3H3,(H,31,34,35)
InChIKeyJZFHOSQIJHUYFV-UHFFFAOYSA-N
MW610.74 g/mol
LogP2.41
Rot. Bonds13

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

N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide (PubChem CID 18348398) has the molecular formula C30H38N6O6S and a molecular weight of 610.74 g/mol. Its IUPAC name is N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
PubChem CID18348398
Molecular FormulaC30H38N6O6S
Molecular Weight610.74 g/mol
Exact Mass610.26
IUPAC NameN-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
SMILESCOCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNS(=O)(=O)CC(C)C)nc32)C(O)C1O
InChIInChI=1S/C30H38N6O6S/c1-19(2)17-43(39,40)33-15-24-34-28(31-14-22(20-10-6-4-7-11-20)21-12-8-5-9-13-21)25-29(35-24)36(18-32-25)30-27(38)26(37)23(42-30)16-41-3/h4-13,18-19,22-23,26-27,30,33,37-38H,14-17H2,1-3H3,(H,31,34,35)
InChIKeyJZFHOSQIJHUYFV-UHFFFAOYSA-N
XLogP2.41
TPSA160.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18317209
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
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
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-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 18348448
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
(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
methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 18348416
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947461
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
[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate
CID 70186998

Frequently Asked Questions

What is the IUPAC name of N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide (CID 18348398) is N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide is COCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNS(=O)(=O)CC(C)C)nc32)C(O)C1O.
What is the InChIKey of N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide?
The InChIKey is JZFHOSQIJHUYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O6S/c1-19(2)17-43(39,40)33-15-24-34-28(31-14-22(20-10-6-4-7-11-20)21-12-8-5-9-13-21)25-29(35-24)36(18-32-25)30-27(38)26(37)23(42-30)16-41-3/h4-13,18-19,22-23,26-27,30,33,37-38H,14-17H2,1-3H3,(H,31,34,35).
What are the key properties of N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide?
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide has a molecular weight of 610.74 g/mol, XLogP of 2.41, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 18348398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).