N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide

C18H22N8O3 — CID 137062203

About N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide

N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide (PubChem CID 137062203) has the molecular formula C18H22N8O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide
• PubChem CID: 137062203
• Molecular Formula: C18H22N8O3
• Molecular Weight: 398.43 g/mol
• Exact Mass: 398.18
• IUPAC Name: N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide
• SMILES: NC(=O)CCCNC(=O)c1ccc(NCC2=Nc3c(nc(N)[nH]c3=O)NC2)cc1
• InChI: InChI=1S/C18H22N8O3/c19-13(27)2-1-7-21-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)26-18(20)25-15/h3-6,22H,1-2,7-9H2,(H2,19,27)(H,21,28)(H4,20,23,25,26,29)
• InChIKey: ACAIKXDGGVJIMT-UHFFFAOYSA-N
• XLogP: -0.04
• TPSA: 180.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.43
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide?

The IUPAC name of N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide (CID 137062203) is N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide.

What is the SMILES notation for N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide?

The canonical SMILES for N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide is NC(=O)CCCNC(=O)c1ccc(NCC2=Nc3c(nc(N)[nH]c3=O)NC2)cc1.

What is the InChIKey of N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide?

The InChIKey is ACAIKXDGGVJIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O3/c19-13(27)2-1-7-21-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)26-18(20)25-15/h3-6,22H,1-2,7-9H2,(H2,19,27)(H,21,28)(H4,20,23,25,26,29).

What are the key properties of N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide?

N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide has a molecular weight of 398.43 g/mol, XLogP of -0.04, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-4-oxobutyl)-4-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]benzamide is sourced from PubChem (CID 137062203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).