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

C20H23N7O7 — CID 168832368

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

(2S)-2-[[4-[[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]amino]methyl]benzoyl]amino]pentanedioic acid (PubChem CID 168832368) has the molecular formula C20H23N7O7 and a molecular weight of 473.45 g/mol. Its IUPAC name is (2S)-2-[[4-[[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]amino]methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]amino]methyl]benzoyl]amino]pentanedioic acid
• PubChem CID: 168832368
• Molecular Formula: C20H23N7O7
• Molecular Weight: 473.45 g/mol
• Exact Mass: 473.17
• IUPAC Name: (2S)-2-[[4-[[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]amino]methyl]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](NCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
• InChI: InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)13(8-23-16)22-7-10-1-3-11(4-2-10)17(31)24-12(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m0/s1
• InChIKey: KJHBUXMHZRQBKR-QWHCGFSZSA-N
• XLogP: -1.10
• TPSA: 219.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.45
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	7
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 (2S)-2-[[4-[[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]amino]methyl]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]amino]methyl]benzoyl]amino]pentanedioic acid (CID 168832368) is (2S)-2-[[4-[[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]amino]methyl]benzoyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[4-[[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]amino]methyl]benzoyl]amino]pentanedioic acid is Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](NCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2.

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

The InChIKey is KJHBUXMHZRQBKR-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)13(8-23-16)22-7-10-1-3-11(4-2-10)17(31)24-12(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13+/m0/s1.

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

(2S)-2-[[4-[[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]amino]methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 473.45 g/mol, XLogP of -1.10, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]amino]methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 168832368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).