4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid

C21H27N7O6 — CID 135997751

About 4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid

4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid (PubChem CID 135997751) has the molecular formula C21H27N7O6 and a molecular weight of 475.48 g/mol. Its IUPAC name is 4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid.

Molecular Properties

• Compound Name: 4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid
• PubChem CID: 135997751
• Molecular Formula: C21H27N7O6
• Molecular Weight: 475.48 g/mol
• Exact Mass: 475.21
• IUPAC Name: 4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid
• SMILES: CC([14CH3])(CC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C21H27N7O6/c1-21(2,19(33)34)7-13(18(31)32)26-16(29)10-3-5-11(6-4-10)23-8-12-9-24-15-14(25-12)17(30)28-20(22)27-15/h3-6,12-13,23,25H,7-9H2,1-2H3,(H,26,29)(H,31,32)(H,33,34)(H4,22,24,27,28,30)/i1+2
• InChIKey: LQRSHRWYEPZBMO-NJFSPNSNSA-N
• XLogP: 0.35
• TPSA: 211.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.48
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid?

The IUPAC name of 4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid (CID 135997751) is 4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid.

What is the SMILES notation for 4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid?

The canonical SMILES for 4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid is CC([14CH3])(CC(NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid?

The InChIKey is LQRSHRWYEPZBMO-NJFSPNSNSA-N. The full InChI is InChI=1S/C21H27N7O6/c1-21(2,19(33)34)7-13(18(31)32)26-16(29)10-3-5-11(6-4-10)23-8-12-9-24-15-14(25-12)17(30)28-20(22)27-15/h3-6,12-13,23,25H,7-9H2,1-2H3,(H,26,29)(H,31,32)(H,33,34)(H4,22,24,27,28,30)/i1+2.

What are the key properties of 4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid?

4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid has a molecular weight of 475.48 g/mol, XLogP of 0.35, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-methyl-2-(114C)methylpentanedioic acid is sourced from PubChem (CID 135997751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).