3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid

C₂₃H₁₉N₅O₆ — CID 139207792

About 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid

3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid (PubChem CID 139207792) has the molecular formula C₂₃H₁₉N₅O₆ and a molecular weight of 461.43 g/mol. Its IUPAC name is 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid
• PubChem CID: 139207792
• Molecular Formula: C₂₃H₁₉N₅O₆
• Molecular Weight: 461.43 g/mol
• Exact Mass: 461.13
• IUPAC Name: 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid
• SMILES: Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4CC(=O)O)cc3)c2c(=O)[nH]1
• InChI: InChI=1S/C23H19N5O6/c24-23-27-19-18(21(32)28-23)15(10-25-19)7-11-1-3-12(4-2-11)20(31)26-16-8-14(22(33)34)6-5-13(16)9-17(29)30/h1-6,8,10H,7,9H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32)
• InChIKey: FDEJWGPULAIBRF-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 191.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.43
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid?

The IUPAC name of 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid (CID 139207792) is 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid.

What is the SMILES notation for 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid?

The canonical SMILES for 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid is Nc1nc2[nH]cc(Cc3ccc(C(=O)Nc4cc(C(=O)O)ccc4CC(=O)O)cc3)c2c(=O)[nH]1.

What is the InChIKey of 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid?

The InChIKey is FDEJWGPULAIBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O6/c24-23-27-19-18(21(32)28-23)15(10-25-19)7-11-1-3-12(4-2-11)20(31)26-16-8-14(22(33)34)6-5-13(16)9-17(29)30/h1-6,8,10H,7,9H2,(H,26,31)(H,29,30)(H,33,34)(H4,24,25,27,28,32).

What are the key properties of 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid?

3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid has a molecular weight of 461.43 g/mol, XLogP of 2.00, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzoyl]amino]-4-(carboxymethyl)benzoic acid is sourced from PubChem (CID 139207792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139207792 — identifiers, structure, computed properties (public domain)

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