8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione

C39H34Cl3N11O7 — CID 158166109

About 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione

8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione (PubChem CID 158166109) has the molecular formula C39H34Cl3N11O7 and a molecular weight of 875.13 g/mol. Its IUPAC name is 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione.

Molecular Properties

• Compound Name: 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione
• PubChem CID: 158166109
• Molecular Formula: C39H34Cl3N11O7
• Molecular Weight: 875.13 g/mol
• Exact Mass: 873.17
• IUPAC Name: 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione
• SMILES: CN1C(=O)Cc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21.Cn1c(Cl)nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21
• InChI: InChI=1S/C20H18ClN5O4.C19H16Cl2N6O3/c1-25-17(27)7-14-18(25)20(28)26(10-22-14)8-16-23-19(24-30-16)12-6-15(29-9-12)11-2-4-13(21)5-3-11;1-26-15-17(24-19(26)21)22-9-27(18(15)28)7-14-23-16(25-30-14)11-6-13(29-8-11)10-2-4-12(20)5-3-10/h2-5,10,12,15H,6-9H2,1H3;2-5,9,11,13H,6-8H2,1H3/t12-,15+;11-,13+/m00/s1
• InChIKey: FWWAEVIAFPVULL-RQBJKYNUSA-N
• XLogP: 5.21
• TPSA: 204.21 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.13
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione?

The IUPAC name of 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione (CID 158166109) is 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione.

What is the SMILES notation for 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione?

The canonical SMILES for 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione is CN1C(=O)Cc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21.Cn1c(Cl)nc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21.

What is the InChIKey of 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione?

The InChIKey is FWWAEVIAFPVULL-RQBJKYNUSA-N. The full InChI is InChI=1S/C20H18ClN5O4.C19H16Cl2N6O3/c1-25-17(27)7-14-18(25)20(28)26(10-22-14)8-16-23-19(24-30-16)12-6-15(29-9-12)11-2-4-13(21)5-3-11;1-26-15-17(24-19(26)21)22-9-27(18(15)28)7-14-23-16(25-30-14)11-6-13(29-8-11)10-2-4-12(20)5-3-10/h2-5,10,12,15H,6-9H2,1H3;2-5,9,11,13H,6-8H2,1H3/t12-,15+;11-,13+/m00/s1.

What are the key properties of 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione?

8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione has a molecular weight of 875.13 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one;3-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-7H-pyrrolo[3,2-d]pyrimidine-4,6-dione is sourced from PubChem (CID 158166109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).