(2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid

C21H22N10O4 — CID 135801411

About (2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid

(2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid (PubChem CID 135801411) has the molecular formula C21H22N10O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is (2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid.

Molecular Properties

• Compound Name: (2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid
• PubChem CID: 135801411
• Molecular Formula: C21H22N10O4
• Molecular Weight: 478.47 g/mol
• Exact Mass: 478.18
• IUPAC Name: (2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)cc1
• InChI: InChI=1S/C21H22N10O4/c1-31(10-12-8-25-18-16(27-12)17(22)29-21(23)30-18)13-4-2-11(3-5-13)19(33)28-15(20(34)35)7-6-14(32)9-26-24/h2-5,8-9,15H,6-7,10H2,1H3,(H,28,33)(H,34,35)(H4,22,23,25,29,30)/t15-/m0/s1
• InChIKey: DUYMESGXUXXYQB-HNNXBMFYSA-N
• XLogP: 0.05
• TPSA: 226.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.47
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid?

The IUPAC name of (2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid (CID 135801411) is (2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid.

What is the SMILES notation for (2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid?

The canonical SMILES for (2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)C=[N+]=[N-])C(=O)O)cc1.

What is the InChIKey of (2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid?

The InChIKey is DUYMESGXUXXYQB-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N10O4/c1-31(10-12-8-25-18-16(27-12)17(22)29-21(23)30-18)13-4-2-11(3-5-13)19(33)28-15(20(34)35)7-6-14(32)9-26-24/h2-5,8-9,15H,6-7,10H2,1H3,(H,28,33)(H,34,35)(H4,22,23,25,29,30)/t15-/m0/s1.

What are the key properties of (2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid?

(2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid has a molecular weight of 478.47 g/mol, XLogP of 0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6E)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-diazo-5-oxohexanoic acid is sourced from PubChem (CID 135801411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).