2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one

C20H20ClN7O3 — CID 139486508

IUPAC2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one
SMILESCc1nc2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c2n1C
InChIInChI=1S/C20H20ClN7O3/c1-10-23-18-16(27(10)2)19(29)28(20(22)25-18)8-15-24-17(26-31-15)12-7-14(30-9-12)11-3-5-13(21)6-4-11/h3-6,12,14H,7-9H2,1-2H3,(H2,22,25)/t12-,14+/m0/s1
InChIKeyVOGVDBAXZDBCON-GXTWGEPZSA-N
MW441.88 g/mol
LogP2.35
Rot. Bonds4

About 2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one

2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one (PubChem CID 139486508) has the molecular formula C20H20ClN7O3 and a molecular weight of 441.88 g/mol. Its IUPAC name is 2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one.

Molecular Properties

Compound Name2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one
PubChem CID139486508
Molecular FormulaC20H20ClN7O3
Molecular Weight441.88 g/mol
Exact Mass441.13
IUPAC Name2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one
SMILESCc1nc2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c2n1C
InChIInChI=1S/C20H20ClN7O3/c1-10-23-18-16(27(10)2)19(29)28(20(22)25-18)8-15-24-17(26-31-15)12-7-14(30-9-12)11-3-5-13(21)6-4-11/h3-6,12,14H,7-9H2,1-2H3,(H2,22,25)/t12-,14+/m0/s1
InChIKeyVOGVDBAXZDBCON-GXTWGEPZSA-N
XLogP2.35
TPSA126.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one?
The IUPAC name of 2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one (CID 139486508) is 2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one.
What is the SMILES notation for 2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one?
The canonical SMILES for 2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one is Cc1nc2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c2n1C.
What is the InChIKey of 2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one?
The InChIKey is VOGVDBAXZDBCON-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H20ClN7O3/c1-10-23-18-16(27(10)2)19(29)28(20(22)25-18)8-15-24-17(26-31-15)12-7-14(30-9-12)11-3-5-13(21)6-4-11/h3-6,12,14H,7-9H2,1-2H3,(H2,22,25)/t12-,14+/m0/s1.
What are the key properties of 2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one?
2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one has a molecular weight of 441.88 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7,8-dimethylpurin-6-one is sourced from PubChem (CID 139486508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).