2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid

C18H20N8O6 — CID 136962792

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid (PubChem CID 136962792) has the molecular formula C18H20N8O6 and a molecular weight of 444.41 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid
• PubChem CID: 136962792
• Molecular Formula: C18H20N8O6
• Molecular Weight: 444.41 g/mol
• Exact Mass: 444.15
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid
• SMILES: Nc1nc2ncc(CNC3=CCC(C(=O)NC(CNC(=O)O)C(=O)O)C=C3)nc2c(=O)[nH]1
• InChI: InChI=1S/C18H20N8O6/c19-17-25-13-12(15(28)26-17)23-10(6-21-13)5-20-9-3-1-8(2-4-9)14(27)24-11(16(29)30)7-22-18(31)32/h1,3-4,6,8,11,20,22H,2,5,7H2,(H,24,27)(H,29,30)(H,31,32)(H3,19,21,25,26,28)
• InChIKey: ZTHBNAAQEFVJEQ-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 225.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.41
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid (CID 136962792) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid is Nc1nc2ncc(CNC3=CCC(C(=O)NC(CNC(=O)O)C(=O)O)C=C3)nc2c(=O)[nH]1.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid?

The InChIKey is ZTHBNAAQEFVJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O6/c19-17-25-13-12(15(28)26-17)23-10(6-21-13)5-20-9-3-1-8(2-4-9)14(27)24-11(16(29)30)7-22-18(31)32/h1,3-4,6,8,11,20,22H,2,5,7H2,(H,24,27)(H,29,30)(H,31,32)(H3,19,21,25,26,28).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid has a molecular weight of 444.41 g/mol, XLogP of -1.32, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]cyclohexa-2,4-diene-1-carbonyl]amino]-3-(carboxyamino)propanoic acid is sourced from PubChem (CID 136962792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).