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

C19H17ClN6O3 — CID 139486497

IUPAC1-[[3-[(3R,5R)-5-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccccc5Cl)C4)no3)c(=O)c21
InChIInChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)11-6-14(28-8-11)12-4-2-3-5-13(12)20/h2-5,9-11,14H,6-8H2,1H3/t11-,14+/m0/s1
InChIKeyWEALJYMFDYMJHE-SMDDNHRTSA-N
MW412.84 g/mol
LogP2.46
Rot. Bonds4

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

1-[[3-[(3R,5R)-5-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 139486497) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is 1-[[3-[(3R,5R)-5-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(3R,5R)-5-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID139486497
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Name1-[[3-[(3R,5R)-5-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccccc5Cl)C4)no3)c(=O)c21
InChIInChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)11-6-14(28-8-11)12-4-2-3-5-13(12)20/h2-5,9-11,14H,6-8H2,1H3/t11-,14+/m0/s1
InChIKeyWEALJYMFDYMJHE-SMDDNHRTSA-N
XLogP2.46
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 52.46
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-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(3R,5R)-5-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 139486497) is 1-[[3-[(3R,5R)-5-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[(3R,5R)-5-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(3R,5R)-5-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccccc5Cl)C4)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(3R,5R)-5-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is WEALJYMFDYMJHE-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-25-9-21-18-16(25)19(27)26(10-22-18)7-15-23-17(24-29-15)11-6-14(28-8-11)12-4-2-3-5-13(12)20/h2-5,9-11,14H,6-8H2,1H3/t11-,14+/m0/s1.
What are the key properties of 1-[[3-[(3R,5R)-5-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(3R,5R)-5-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 412.84 g/mol, XLogP of 2.46, 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-(2-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 139486497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).