OFJ

C₂₂H₁₈N₆O₅ — CID 139207790

About OFJ

OFJ (PubChem CID 139207790) has the molecular formula C₂₂H₁₈N₆O₅ and a molecular weight of 446.42 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-carbamoylbenzoic acid.

Molecular Properties

• Compound Name: OFJ
• PubChem CID: 139207790
• Molecular Formula: C₂₂H₁₈N₆O₅
• Molecular Weight: 446.42 g/mol
• Exact Mass: 446.13
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-carbamoylbenzoic acid
• SMILES: NC(=O)c1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
• InChI: InChI=1S/C22H18N6O5/c23-17(29)12-5-6-14(21(32)33)15(8-12)26-19(30)11-3-1-10(2-4-11)7-13-9-25-18-16(13)20(31)28-22(24)27-18/h1-6,8-9H,7H2,(H2,23,29)(H,26,30)(H,32,33)(H4,24,25,27,28,31)
• InChIKey: ZFQOKUXSWWJOFS-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 197.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.42
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of OFJ?

The IUPAC name of OFJ (CID 139207790) is 2-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-carbamoylbenzoic acid.

What is the SMILES notation for OFJ?

The canonical SMILES for OFJ is NC(=O)c1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1.

What is the InChIKey of OFJ?

The InChIKey is ZFQOKUXSWWJOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O5/c23-17(29)12-5-6-14(21(32)33)15(8-12)26-19(30)11-3-1-10(2-4-11)7-13-9-25-18-16(13)20(31)28-22(24)27-18/h1-6,8-9H,7H2,(H2,23,29)(H,26,30)(H,32,33)(H4,24,25,27,28,31).

What are the key properties of OFJ?

OFJ has a molecular weight of 446.42 g/mol, XLogP of 1.47, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for OFJ is sourced from PubChem (CID 139207790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139207790 — identifiers, structure, computed properties (public domain)

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