7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one

C20H21ClN6O4 — CID 139494951

IUPAC7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one
SMILESCN1C(=O)c2c(ncn2Cc2nc([C@@H]3CO[C@@H](c4ccc(Cl)cc4)C3)no2)N(C)C1O
InChIInChI=1S/C20H21ClN6O4/c1-25-18-16(19(28)26(2)20(25)29)27(10-22-18)8-15-23-17(24-31-15)12-7-14(30-9-12)11-3-5-13(21)6-4-11/h3-6,10,12,14,20,29H,7-9H2,1-2H3/t12-,14+,20?/m0/s1
InChIKeyJNOMUSJSXGAWPX-YBSGFIMXSA-N
MW444.88 g/mol
LogP2.01
Rot. Bonds4

About 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one

7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one (PubChem CID 139494951) has the molecular formula C20H21ClN6O4 and a molecular weight of 444.88 g/mol. Its IUPAC name is 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one.

Molecular Properties

Compound Name7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one
PubChem CID139494951
Molecular FormulaC20H21ClN6O4
Molecular Weight444.88 g/mol
Exact Mass444.13
IUPAC Name7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one
SMILESCN1C(=O)c2c(ncn2Cc2nc([C@@H]3CO[C@@H](c4ccc(Cl)cc4)C3)no2)N(C)C1O
InChIInChI=1S/C20H21ClN6O4/c1-25-18-16(19(28)26(2)20(25)29)27(10-22-18)8-15-23-17(24-31-15)12-7-14(30-9-12)11-3-5-13(21)6-4-11/h3-6,10,12,14,20,29H,7-9H2,1-2H3/t12-,14+,20?/m0/s1
InChIKeyJNOMUSJSXGAWPX-YBSGFIMXSA-N
XLogP2.01
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one 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

Nedizantrep
CID 139486484
1-({3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl}methyl)-7-methyl-1,7-dihydro-6H-purin-6-one
CID 139486563
Trpa1-IN-1
CID 139486474
3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 166631732
US10710994, Example 32
CID 139486465
US10710994, Example 125
CID 139486469
US10710994, Example 34
CID 139486481
US10710994, Example 40
CID 139486482
US10710994, Example 76
CID 139486507
US10710994, Example 35
CID 139486521
US10710994, Example 56
CID 139486530
US10710994, Example 136
CID 139486546

Frequently Asked Questions

What is the IUPAC name of 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one?
The IUPAC name of 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one (CID 139494951) is 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one.
What is the SMILES notation for 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one?
The canonical SMILES for 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one is CN1C(=O)c2c(ncn2Cc2nc([C@@H]3CO[C@@H](c4ccc(Cl)cc4)C3)no2)N(C)C1O.
What is the InChIKey of 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one?
The InChIKey is JNOMUSJSXGAWPX-YBSGFIMXSA-N. The full InChI is InChI=1S/C20H21ClN6O4/c1-25-18-16(19(28)26(2)20(25)29)27(10-22-18)8-15-23-17(24-31-15)12-7-14(30-9-12)11-3-5-13(21)6-4-11/h3-6,10,12,14,20,29H,7-9H2,1-2H3/t12-,14+,20?/m0/s1.
What are the key properties of 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one?
7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one has a molecular weight of 444.88 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2-hydroxy-1,3-dimethyl-2H-purin-6-one is sourced from PubChem (CID 139494951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).