(2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid

C20H25N7O10S — CID 172720265

About (2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid

(2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid (PubChem CID 172720265) has the molecular formula C20H25N7O10S and a molecular weight of 555.53 g/mol. Its IUPAC name is (2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid
• PubChem CID: 172720265
• Molecular Formula: C20H25N7O10S
• Molecular Weight: 555.53 g/mol
• Exact Mass: 555.14
• IUPAC Name: (2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid
• SMILES: Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@@H]1CN2.O=S(=O)(O)O
• InChI: InChI=1S/C20H23N7O6.H2O4S/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29;1-5(2,3)4/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31);(H2,1,2,3,4)/t12-,13-;/m0./s1
• InChIKey: GKJSPWCDMPVQHB-QNTKWALQSA-N
• XLogP: -1.17
• TPSA: 268.58 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.53
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid?

The IUPAC name of (2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid (CID 172720265) is (2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid.

What is the SMILES notation for (2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid?

The canonical SMILES for (2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid is Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@@H]1CN2.O=S(=O)(O)O.

What is the InChIKey of (2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid?

The InChIKey is GKJSPWCDMPVQHB-QNTKWALQSA-N. The full InChI is InChI=1S/C20H23N7O6.H2O4S/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29;1-5(2,3)4/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31);(H2,1,2,3,4)/t12-,13-;/m0./s1.

What are the key properties of (2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid?

(2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid has a molecular weight of 555.53 g/mol, XLogP of -1.17, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(6aS)-3-amino-1-oxo-2,5,6,6a,7,9-hexahydroimidazo[1,5-f]pteridin-8-yl]benzoyl]amino]pentanedioic acid;sulfuric acid is sourced from PubChem (CID 172720265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).