2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid

C21H23N7O8 — CID 138504875

About 2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid

2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid (PubChem CID 138504875) has the molecular formula C21H23N7O8 and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 138504875
• Molecular Formula: C21H23N7O8
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.16
• IUPAC Name: 2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CN(C=O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2
• InChI: InChI=1S/C21H23N7O8/c22-21-25-17-16(19(34)26-21)28(10-30)13(7-23-17)8-27(9-29)12-3-1-11(2-4-12)18(33)24-14(20(35)36)5-6-15(31)32/h1-4,9-10,13-14H,5-8H2,(H,24,33)(H,31,32)(H,35,36)(H4,22,23,25,26,34)/t13-,14?/m0/s1
• InChIKey: NQACWOLNMUVBMP-LSLKUGRBSA-N
• XLogP: -1.18
• TPSA: 228.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid (CID 138504875) is 2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CN(C=O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)CN2.

What is the InChIKey of 2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is NQACWOLNMUVBMP-LSLKUGRBSA-N. The full InChI is InChI=1S/C21H23N7O8/c22-21-25-17-16(19(34)26-21)28(10-30)13(7-23-17)8-27(9-29)12-3-1-11(2-4-12)18(33)24-14(20(35)36)5-6-15(31)32/h1-4,9-10,13-14H,5-8H2,(H,24,33)(H,31,32)(H,35,36)(H4,22,23,25,26,34)/t13-,14?/m0/s1.

What are the key properties of 2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid?

2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 501.46 g/mol, XLogP of -1.18, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(6S)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl-formylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 138504875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).