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

C19H17ClN6O4 — CID 166631732

IUPAC3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C19H17ClN6O4/c1-24-9-21-17-16(24)18(27)25(10-22-17)7-15-23-26(19(28)30-15)13-6-14(29-8-13)11-2-4-12(20)5-3-11/h2-5,9-10,13-14H,6-8H2,1H3/t13-,14+/m0/s1
InChIKeyMMYNYCVVWCETRU-UONOGXRCSA-N
MW428.84 g/mol
LogP1.68
Rot. Bonds4

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

3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 166631732) has the molecular formula C19H17ClN6O4 and a molecular weight of 428.84 g/mol. Its IUPAC name is 3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID166631732
Molecular FormulaC19H17ClN6O4
Molecular Weight428.84 g/mol
Exact Mass428.10
IUPAC Name3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C19H17ClN6O4/c1-24-9-21-17-16(24)18(27)25(10-22-17)7-15-23-26(19(28)30-15)13-6-14(29-8-13)11-2-4-12(20)5-3-11/h2-5,9-10,13-14H,6-8H2,1H3/t13-,14+/m0/s1
InChIKeyMMYNYCVVWCETRU-UONOGXRCSA-N
XLogP1.68
TPSA109.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 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) is 3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is Cn1cnc2ncn(Cc3nn([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21.
What is the InChIKey of 3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is MMYNYCVVWCETRU-UONOGXRCSA-N. The full InChI is InChI=1S/C19H17ClN6O4/c1-24-9-21-17-16(24)18(27)25(10-22-17)7-15-23-26(19(28)30-15)13-6-14(29-8-13)11-2-4-12(20)5-3-11/h2-5,9-10,13-14H,6-8H2,1H3/t13-,14+/m0/s1.
What are the key properties of 3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 428.84 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,5R)-5-(4-chlorophenyl)oxolan-3-yl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 166631732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).