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

C19H15F3N6O3 — CID 139486482

IUPAC7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5cc(F)c(F)c(F)c5)C4)no3)c(=O)c21
InChIInChI=1S/C19H15F3N6O3/c1-27-7-23-18-16(27)19(29)28(8-24-18)5-14-25-17(26-31-14)10-4-13(30-6-10)9-2-11(20)15(22)12(21)3-9/h2-3,7-8,10,13H,4-6H2,1H3/t10-,13+/m0/s1
InChIKeySSJBHGRPQUDMCG-GXFFZTMASA-N
MW432.36 g/mol
LogP2.22
Rot. Bonds4

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

7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 139486482) has the molecular formula C19H15F3N6O3 and a molecular weight of 432.36 g/mol. Its IUPAC name is 7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID139486482
Molecular FormulaC19H15F3N6O3
Molecular Weight432.36 g/mol
Exact Mass432.12
IUPAC Name7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5cc(F)c(F)c(F)c5)C4)no3)c(=O)c21
InChIInChI=1S/C19H15F3N6O3/c1-27-7-23-18-16(27)19(29)28(8-24-18)5-14-25-17(26-31-14)10-4-13(30-6-10)9-2-11(20)15(22)12(21)3-9/h2-3,7-8,10,13H,4-6H2,1H3/t10-,13+/m0/s1
InChIKeySSJBHGRPQUDMCG-GXFFZTMASA-N
XLogP2.22
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 139486482) is 7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5cc(F)c(F)c(F)c5)C4)no3)c(=O)c21.
What is the InChIKey of 7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is SSJBHGRPQUDMCG-GXFFZTMASA-N. The full InChI is InChI=1S/C19H15F3N6O3/c1-27-7-23-18-16(27)19(29)28(8-24-18)5-14-25-17(26-31-14)10-4-13(30-6-10)9-2-11(20)15(22)12(21)3-9/h2-3,7-8,10,13H,4-6H2,1H3/t10-,13+/m0/s1.
What are the key properties of 7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 432.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[[3-[(3R,5R)-5-(3,4,5-trifluorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 139486482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).