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

C20H19FN6O3 — CID 139486575

IUPAC1-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one
SMILESCc1nc2ncn(C)c2c(=O)n1Cc1nc([C@@H]2CO[C@@H](c3ccc(F)cc3)C2)no1
InChIInChI=1S/C20H19FN6O3/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
InChIKeyQGHXAKRXUBZBBB-DZGCQCFKSA-N
MW410.41 g/mol
LogP2.25
Rot. Bonds4

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

1-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one (PubChem CID 139486575) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one
PubChem CID139486575
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name1-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one
SMILESCc1nc2ncn(C)c2c(=O)n1Cc1nc([C@@H]2CO[C@@H](c3ccc(F)cc3)C2)no1
InChIInChI=1S/C20H19FN6O3/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
InChIKeyQGHXAKRXUBZBBB-DZGCQCFKSA-N
XLogP2.25
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

CID 139486484
CID 139486484
CID 139486563
CID 139486563
CID 139486474
CID 139486474
CID 142422473
CID 142422473
CID 87053792
CID 87053792
CID 139486465
CID 139486465
CID 139486466
CID 139486466
CID 139486469
CID 139486469
CID 139486481
CID 139486481
CID 139486482
CID 139486482
CID 139486507
CID 139486507
CID 139486521
CID 139486521

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one?
The IUPAC name of 1-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one (CID 139486575) is 1-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one.
What is the SMILES notation for 1-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one?
The canonical SMILES for 1-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one is Cc1nc2ncn(C)c2c(=O)n1Cc1nc([C@@H]2CO[C@@H](c3ccc(F)cc3)C2)no1.
What is the InChIKey of 1-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one?
The InChIKey is QGHXAKRXUBZBBB-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H19FN6O3/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.
What are the key properties of 1-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one?
1-[[3-[(3R,5R)-5-(4-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one has a molecular weight of 410.41 g/mol, XLogP of 2.25, 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-fluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-2,7-dimethylpurin-6-one is sourced from PubChem (CID 139486575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).