[(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone

C20H25N7O3 — CID 169413265

About [(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone

[(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone (PubChem CID 169413265) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone
• PubChem CID: 169413265
• Molecular Formula: C20H25N7O3
• Molecular Weight: 411.47 g/mol
• Exact Mass: 411.20
• IUPAC Name: [(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone
• SMILES: CCc1nc(C)c(C(=O)N2C[C@@H]3CN(c4ncc5c(ncn5C)n4)C[C@]3(CO)C2)o1
• InChI: InChI=1S/C20H25N7O3/c1-4-15-23-12(2)16(30-15)18(29)26-6-13-7-27(9-20(13,8-26)10-28)19-21-5-14-17(24-19)22-11-25(14)3/h5,11,13,28H,4,6-10H2,1-3H3/t13-,20+/m1/s1
• InChIKey: BXRPGNGWLJYGHA-XCLFUZPHSA-N
• XLogP: 0.79
• TPSA: 113.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.47
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone?

The IUPAC name of [(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone (CID 169413265) is [(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone.

What is the SMILES notation for [(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone?

The canonical SMILES for [(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone is CCc1nc(C)c(C(=O)N2C[C@@H]3CN(c4ncc5c(ncn5C)n4)C[C@]3(CO)C2)o1.

What is the InChIKey of [(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone?

The InChIKey is BXRPGNGWLJYGHA-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-4-15-23-12(2)16(30-15)18(29)26-6-13-7-27(9-20(13,8-26)10-28)19-21-5-14-17(24-19)22-11-25(14)3/h5,11,13,28H,4,6-10H2,1-3H3/t13-,20+/m1/s1.

What are the key properties of [(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone?

[(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone has a molecular weight of 411.47 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6aS)-3a-(hydroxymethyl)-2-(7-methylpurin-2-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-ethyl-4-methyl-1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 169413265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).