2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2,3,4,5,6-pentahydroxyhexanoic acid;zinc

C25H31N7O13Zn — CID 174828782

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2,3,4,5,6-pentahydroxyhexanoic acid;zinc

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2,3,4,5,6-pentahydroxyhexanoic acid;zinc (PubChem CID 174828782) has the molecular formula C25H31N7O13Zn and a molecular weight of 702.95 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2,3,4,5,6-pentahydroxyhexanoic acid;zinc.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2,3,4,5,6-pentahydroxyhexanoic acid;zinc
• PubChem CID: 174828782
• Molecular Formula: C25H31N7O13Zn
• Molecular Weight: 702.95 g/mol
• Exact Mass: 701.13
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2,3,4,5,6-pentahydroxyhexanoic acid;zinc
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.O=C(O)C(O)C(O)C(O)C(O)CO.[Zn]
• InChI: InChI=1S/C19H19N7O6.C6H12O7.Zn/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;7-1-2(8)3(9)4(10)5(11)6(12)13;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);2-5,7-11H,1H2,(H,12,13)
• InChIKey: SSOFRUCFYZBABA-UHFFFAOYSA-N
• XLogP: -3.54
• TPSA: 351.73 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.95
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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;2,3,4,5,6-pentahydroxyhexanoic acid;zinc?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2,3,4,5,6-pentahydroxyhexanoic acid;zinc (CID 174828782) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2,3,4,5,6-pentahydroxyhexanoic acid;zinc.

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

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2,3,4,5,6-pentahydroxyhexanoic acid;zinc is Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.O=C(O)C(O)C(O)C(O)C(O)CO.[Zn].

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2,3,4,5,6-pentahydroxyhexanoic acid;zinc?

The InChIKey is SSOFRUCFYZBABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O6.C6H12O7.Zn/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;7-1-2(8)3(9)4(10)5(11)6(12)13;/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);2-5,7-11H,1H2,(H,12,13);.

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

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;2,3,4,5,6-pentahydroxyhexanoic acid;zinc has a molecular weight of 702.95 g/mol, XLogP of -3.54, 14 rotatable bonds, 12 hydrogen bond donors, and 15 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;2,3,4,5,6-pentahydroxyhexanoic acid;zinc is sourced from PubChem (CID 174828782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).