(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid

C19H21N9O6 — CID 174705983

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid (PubChem CID 174705983) has the molecular formula C19H21N9O6 and a molecular weight of 471.43 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 174705983
• Molecular Formula: C19H21N9O6
• Molecular Weight: 471.43 g/mol
• Exact Mass: 471.16
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid
• SMILES: NNN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C19H21N9O6/c20-19-25-15-14(17(32)26-19)23-10(7-22-15)8-28(27-21)11-3-1-9(2-4-11)16(31)24-12(18(33)34)5-6-13(29)30/h1-4,7,12,27H,5-6,8,21H2,(H,24,31)(H,29,30)(H,33,34)(H3,20,22,25,26,32)/t12-/m0/s1
• InChIKey: VFBKCBRCARZYAI-LBPRGKRZSA-N
• XLogP: -1.27
• TPSA: 242.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	471.43
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', '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)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid (CID 174705983) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid is NNN(Cc1cnc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.

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

The InChIKey is VFBKCBRCARZYAI-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N9O6/c20-19-25-15-14(17(32)26-19)23-10(7-22-15)8-28(27-21)11-3-1-9(2-4-11)16(31)24-12(18(33)34)5-6-13(29)30/h1-4,7,12,27H,5-6,8,21H2,(H,24,31)(H,29,30)(H,33,34)(H3,20,22,25,26,32)/t12-/m0/s1.

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

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 471.43 g/mol, XLogP of -1.27, 10 rotatable bonds, 7 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)methyl-hydrazinylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 174705983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).