(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid

C19H18N8O8 — CID 136740145

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid (PubChem CID 136740145) has the molecular formula C19H18N8O8 and a molecular weight of 486.40 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid
• PubChem CID: 136740145
• Molecular Formula: C19H18N8O8
• Molecular Weight: 486.40 g/mol
• Exact Mass: 486.12
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3[N+](=O)[O-])nc2c(=O)[nH]1
• InChI: InChI=1S/C19H18N8O8/c20-19-25-15-14(17(31)26-19)23-9(7-22-15)6-21-10-2-1-8(5-12(10)27(34)35)16(30)24-11(18(32)33)3-4-13(28)29/h1-2,5,7,11,21H,3-4,6H2,(H,24,30)(H,28,29)(H,32,33)(H3,20,22,25,26,31)/t11-/m0/s1
• InChIKey: OPGWPDSACKHWPE-NSHDSACASA-N
• XLogP: -0.14
• TPSA: 256.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid (CID 136740145) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3[N+](=O)[O-])nc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid?

The InChIKey is OPGWPDSACKHWPE-NSHDSACASA-N. The full InChI is InChI=1S/C19H18N8O8/c20-19-25-15-14(17(31)26-19)23-9(7-22-15)6-21-10-2-1-8(5-12(10)27(34)35)16(30)24-11(18(32)33)3-4-13(28)29/h1-2,5,7,11,21H,3-4,6H2,(H,24,30)(H,28,29)(H,32,33)(H3,20,22,25,26,31)/t11-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid has a molecular weight of 486.40 g/mol, XLogP of -0.14, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-3-nitrobenzoyl]amino]pentanedioic acid is sourced from PubChem (CID 136740145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).