2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid

C28H41N11O9 — CID 174676360

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid (PubChem CID 174676360) has the molecular formula C28H41N11O9 and a molecular weight of 675.70 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid
• PubChem CID: 174676360
• Molecular Formula: C28H41N11O9
• Molecular Weight: 675.70 g/mol
• Exact Mass: 675.31
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid
• SMILES: CCCC(N)N.NC(=O)CCC(N)C(=O)O.Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C19H19N7O6.C5H10N2O3.C4H12N2/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;6-3(5(9)10)1-2-4(7)8;1-2-3-4(5)6/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);3H,1-2,6H2,(H2,7,8)(H,9,10);4H,2-3,5-6H2,1H3
• InChIKey: KIBBXILCQSMYAR-UHFFFAOYSA-N
• XLogP: -1.35
• TPSA: 371.73 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.70
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid (CID 174676360) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid is CCCC(N)N.NC(=O)CCC(N)C(=O)O.Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid?

The InChIKey is KIBBXILCQSMYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O6.C5H10N2O3.C4H12N2/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;6-3(5(9)10)1-2-4(7)8;1-2-3-4(5)6/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);3H,1-2,6H2,(H2,7,8)(H,9,10);4H,2-3,5-6H2,1H3.

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid has a molecular weight of 675.70 g/mol, XLogP of -1.35, 15 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;butane-1,1-diamine;2,5-diamino-5-oxopentanoic acid is sourced from PubChem (CID 174676360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).