(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid

C33H40N8O7 — CID 70020608

IUPAC(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid
SMILESCCc1noc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N(CO)CC(C)C)nc43)[C@H](O)[C@@H]2O)n1.O=CO
InChIInChI=1S/C32H38N8O5.CH2O2/c1-4-23-35-30(45-38-23)27-25(42)26(43)31(44-27)40-17-34-24-28(36-32(37-29(24)40)39(18-41)16-19(2)3)33-15-22(20-11-7-5-8-12-20)21-13-9-6-10-14-21;2-1-3/h5-14,17,19,22,25-27,31,41-43H,4,15-16,18H2,1-3H3,(H,33,36,37);1H,(H,2,3)/t25-,26+,27-,31+;/m0./s1
InChIKeyFEABQDLUHMPVEQ-VAQUGZGVSA-N
MW660.73 g/mol
LogP3.12
Rot. Bonds12

About (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid

(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid (PubChem CID 70020608) has the molecular formula C33H40N8O7 and a molecular weight of 660.73 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid
PubChem CID70020608
Molecular FormulaC33H40N8O7
Molecular Weight660.73 g/mol
Exact Mass660.30
IUPAC Name(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid
SMILESCCc1noc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N(CO)CC(C)C)nc43)[C@H](O)[C@@H]2O)n1.O=CO
InChIInChI=1S/C32H38N8O5.CH2O2/c1-4-23-35-30(45-38-23)27-25(42)26(43)31(44-27)40-17-34-24-28(36-32(37-29(24)40)39(18-41)16-19(2)3)33-15-22(20-11-7-5-8-12-20)21-13-9-6-10-14-21;2-1-3/h5-14,17,19,22,25-27,31,41-43H,4,15-16,18H2,1-3H3,(H,33,36,37);1H,(H,2,3)/t25-,26+,27-,31+;/m0./s1
InChIKeyFEABQDLUHMPVEQ-VAQUGZGVSA-N
XLogP3.12
TPSA205.01 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.73
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(2-pyrrolidin-1-ylethylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
CID 70021786
(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-(pyrrolidin-3-ylamino)purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
CID 70020222
(2R,3R,4S,5S)-2-[2-[hydroxymethyl(2-phenylethyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(3-methyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol
CID 70021814
(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol
CID 70141725
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
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-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18317209
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
5-[6-(2,2-diphenylethylamino)-2-[(4-methylpentylcarbamoylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 20816812
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(sulfonylamino)methyl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 87889129
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947461
(2R,3R,4S,5R)-2-[6-amino-2-[ethyl(2-phenylpropyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 154217751

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid?
The IUPAC name of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid (CID 70020608) is (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid.
What is the SMILES notation for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid?
The canonical SMILES for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid is CCc1noc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N(CO)CC(C)C)nc43)[C@H](O)[C@@H]2O)n1.O=CO.
What is the InChIKey of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid?
The InChIKey is FEABQDLUHMPVEQ-VAQUGZGVSA-N. The full InChI is InChI=1S/C32H38N8O5.CH2O2/c1-4-23-35-30(45-38-23)27-25(42)26(43)31(44-27)40-17-34-24-28(36-32(37-29(24)40)39(18-41)16-19(2)3)33-15-22(20-11-7-5-8-12-20)21-13-9-6-10-14-21;2-1-3/h5-14,17,19,22,25-27,31,41-43H,4,15-16,18H2,1-3H3,(H,33,36,37);1H,(H,2,3)/t25-,26+,27-,31+;/m0./s1.
What are the key properties of (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid?
(2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid has a molecular weight of 660.73 g/mol, XLogP of 3.12, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[6-(2,2-diphenylethylamino)-2-[hydroxymethyl(2-methylpropyl)amino]purin-9-yl]-5-(3-ethyl-1,2,4-oxadiazol-5-yl)oxolane-3,4-diol;formic acid is sourced from PubChem (CID 70020608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).