1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one

C20H19ClN6O3 — CID 139486505

IUPAC1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one
SMILES[2H]c1nc2nc(C)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c2n1C
InChIInChI=1S/C20H19ClN6O3/c1-11-23-19-17(26(2)10-22-19)20(28)27(11)8-16-24-18(25-30-16)13-7-15(29-9-13)12-3-5-14(21)6-4-12/h3-6,10,13,15H,7-9H2,1-2H3/t13-,15+/m0/s1/i10D
InChIKeyFIBJEOLUMVIRIT-UYLALVGUSA-N
MW427.87 g/mol
LogP2.77
Rot. Bonds4

About 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one

1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one (PubChem CID 139486505) has the molecular formula C20H19ClN6O3 and a molecular weight of 427.87 g/mol. Its IUPAC name is 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one
PubChem CID139486505
Molecular FormulaC20H19ClN6O3
Molecular Weight427.87 g/mol
Exact Mass427.13
IUPAC Name1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one
SMILES[2H]c1nc2nc(C)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c2n1C
InChIInChI=1S/C20H19ClN6O3/c1-11-23-19-17(26(2)10-22-19)20(28)27(11)8-16-24-18(25-30-16)13-7-15(29-9-13)12-3-5-14(21)6-4-12/h3-6,10,13,15H,7-9H2,1-2H3/t13-,15+/m0/s1/i10D
InChIKeyFIBJEOLUMVIRIT-UYLALVGUSA-N
XLogP2.77
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one?
The IUPAC name of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one (CID 139486505) is 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one.
What is the SMILES notation for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one?
The canonical SMILES for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one is [2H]c1nc2nc(C)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c2n1C.
What is the InChIKey of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one?
The InChIKey is FIBJEOLUMVIRIT-UYLALVGUSA-N. The full InChI is InChI=1S/C20H19ClN6O3/c1-11-23-19-17(26(2)10-22-19)20(28)27(11)8-16-24-18(25-30-16)13-7-15(29-9-13)12-3-5-14(21)6-4-12/h3-6,10,13,15H,7-9H2,1-2H3/t13-,15+/m0/s1/i10D.
What are the key properties of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one?
1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one has a molecular weight of 427.87 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-8-deuterio-2,7-dimethylpurin-6-one is sourced from PubChem (CID 139486505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).