(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide

C25H29N13O7 — CID 174852250

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide (PubChem CID 174852250) has the molecular formula C25H29N13O7 and a molecular weight of 623.59 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide
• PubChem CID: 174852250
• Molecular Formula: C25H29N13O7
• Molecular Weight: 623.59 g/mol
• Exact Mass: 623.23
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide
• SMILES: CN(C)N=Nc1nc[nH]c1C(N)=O.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C19H19N7O6.C6H10N6O/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-12(2)11-10-6-4(5(7)13)8-3-9-6/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);3H,1-2H3,(H2,7,13)(H,8,9)/t12-;/m0./s1
• InChIKey: HFPQVBRDAQJIHU-YDALLXLXSA-N
• XLogP: 0.02
• TPSA: 313.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	623.59
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide (CID 174852250) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide is CN(C)N=Nc1nc[nH]c1C(N)=O.Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide?

The InChIKey is HFPQVBRDAQJIHU-YDALLXLXSA-N. The full InChI is InChI=1S/C19H19N7O6.C6H10N6O/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-12(2)11-10-6-4(5(7)13)8-3-9-6/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);3H,1-2H3,(H2,7,13)(H,8,9)/t12-;/m0./s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide?

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide has a molecular weight of 623.59 g/mol, XLogP of 0.02, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;4-(dimethylaminodiazenyl)-1H-imidazole-5-carboxamide is sourced from PubChem (CID 174852250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).