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

C19H16ClFN6O3 — CID 139486465

IUPAC1-[[3-[(3R,5R)-5-(4-chloro-3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)c(F)c5)C4)no3)c(=O)c21
InChIInChI=1S/C19H16ClFN6O3/c1-26-8-22-18-16(26)19(28)27(9-23-18)6-15-24-17(25-30-15)11-5-14(29-7-11)10-2-3-12(20)13(21)4-10/h2-4,8-9,11,14H,5-7H2,1H3/t11-,14+/m0/s1
InChIKeyIWGBQLFSWSPCBF-SMDDNHRTSA-N
MW430.83 g/mol
LogP2.60
Rot. Bonds4

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

1-[[3-[(3R,5R)-5-(4-chloro-3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 139486465) has the molecular formula C19H16ClFN6O3 and a molecular weight of 430.83 g/mol. Its IUPAC name is 1-[[3-[(3R,5R)-5-(4-chloro-3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(3R,5R)-5-(4-chloro-3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID139486465
Molecular FormulaC19H16ClFN6O3
Molecular Weight430.83 g/mol
Exact Mass430.10
IUPAC Name1-[[3-[(3R,5R)-5-(4-chloro-3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)c(F)c5)C4)no3)c(=O)c21
InChIInChI=1S/C19H16ClFN6O3/c1-26-8-22-18-16(26)19(28)27(9-23-18)6-15-24-17(25-30-15)11-5-14(29-7-11)10-2-3-12(20)13(21)4-10/h2-4,8-9,11,14H,5-7H2,1H3/t11-,14+/m0/s1
InChIKeyIWGBQLFSWSPCBF-SMDDNHRTSA-N
XLogP2.60
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.83
LogP ≤ 52.60
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-chloro-3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[(3R,5R)-5-(4-chloro-3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 139486465) is 1-[[3-[(3R,5R)-5-(4-chloro-3-fluorophenyl)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-(4-chloro-3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[(3R,5R)-5-(4-chloro-3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)c(F)c5)C4)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[(3R,5R)-5-(4-chloro-3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is IWGBQLFSWSPCBF-SMDDNHRTSA-N. The full InChI is InChI=1S/C19H16ClFN6O3/c1-26-8-22-18-16(26)19(28)27(9-23-18)6-15-24-17(25-30-15)11-5-14(29-7-11)10-2-3-12(20)13(21)4-10/h2-4,8-9,11,14H,5-7H2,1H3/t11-,14+/m0/s1.
What are the key properties of 1-[[3-[(3R,5R)-5-(4-chloro-3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[(3R,5R)-5-(4-chloro-3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 430.83 g/mol, XLogP of 2.60, 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-chloro-3-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 139486465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).