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

C19H16Cl2N6O3 — CID 139486435

IUPAC8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1c(Cl)nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C19H16Cl2N6O3/c1-26-15-17(24-19(26)21)22-9-27(18(15)28)7-14-23-16(25-30-14)11-6-13(29-8-11)10-2-4-12(20)5-3-10/h2-5,9,11,13H,6-8H2,1H3/t11-,13+/m0/s1
InChIKeyJRUXELIEVAKDHZ-WCQYABFASA-N
MW447.28 g/mol
LogP3.11
Rot. Bonds4

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

8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 139486435) has the molecular formula C19H16Cl2N6O3 and a molecular weight of 447.28 g/mol. Its IUPAC name is 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID139486435
Molecular FormulaC19H16Cl2N6O3
Molecular Weight447.28 g/mol
Exact Mass446.07
IUPAC Name8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1c(Cl)nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C19H16Cl2N6O3/c1-26-15-17(24-19(26)21)22-9-27(18(15)28)7-14-23-16(25-30-14)11-6-13(29-8-11)10-2-4-12(20)5-3-10/h2-5,9,11,13H,6-8H2,1H3/t11-,13+/m0/s1
InChIKeyJRUXELIEVAKDHZ-WCQYABFASA-N
XLogP3.11
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 139486435) is 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1c(Cl)nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21.
What is the InChIKey of 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is JRUXELIEVAKDHZ-WCQYABFASA-N. The full InChI is InChI=1S/C19H16Cl2N6O3/c1-26-15-17(24-19(26)21)22-9-27(18(15)28)7-14-23-16(25-30-14)11-6-13(29-8-11)10-2-4-12(20)5-3-10/h2-5,9,11,13H,6-8H2,1H3/t11-,13+/m0/s1.
What are the key properties of 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 447.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 139486435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).