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

C18H17ClN8O3 — CID 139486584

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

5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 139486584) has the molecular formula C18H17ClN8O3 and a molecular weight of 428.84 g/mol. Its IUPAC name is 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 139486584
• Molecular Formula: C18H17ClN8O3
• Molecular Weight: 428.84 g/mol
• Exact Mass: 428.11
• IUPAC Name: 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
• SMILES: Cn1nnc2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
• InChI: InChI=1S/C18H17ClN8O3/c1-26-14-16(23-25-26)22-18(20)27(17(14)28)7-13-21-15(24-30-13)10-6-12(29-8-10)9-2-4-11(19)5-3-9/h2-5,10,12H,6-8H2,1H3,(H2,20,22)/t10-,12+/m0/s1
• InChIKey: DCHZOOHTNLONBI-CMPLNLGQSA-N
• XLogP: 1.44
• TPSA: 139.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.84
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one (CID 139486584) is 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one is Cn1nnc2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21.

What is the InChIKey of 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?

The InChIKey is DCHZOOHTNLONBI-CMPLNLGQSA-N. The full InChI is InChI=1S/C18H17ClN8O3/c1-26-14-16(23-25-26)22-18(20)27(17(14)28)7-13-21-15(24-30-13)10-6-12(29-8-10)9-2-4-11(19)5-3-9/h2-5,10,12H,6-8H2,1H3,(H2,20,22)/t10-,12+/m0/s1.

What are the key properties of 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?

5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 428.84 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 139486584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).