diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate

C25H27N7O7 — CID 135514653

About diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate

diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate (PubChem CID 135514653) has the molecular formula C25H27N7O7 and a molecular weight of 541.56 g/mol. Its IUPAC name is diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate
• PubChem CID: 135514653
• Molecular Formula: C25H27N7O7
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.22
• IUPAC Name: diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate
• SMILES: [2H]c1c([2H])c(C(=O)NC(CCC(=O)OCC)C(=O)OCC)c([2H])c([2H])c1/N=C/c1cnc2nc(NC(C)=O)[nH]c(=O)c2n1
• InChI: InChI=1S/C25H27N7O7/c1-4-38-19(34)11-10-18(24(37)39-5-2)30-22(35)15-6-8-16(9-7-15)26-12-17-13-27-21-20(29-17)23(36)32-25(31-21)28-14(3)33/h6-9,12-13,18H,4-5,10-11H2,1-3H3,(H,30,35)(H2,27,28,31,32,33,36)/b26-12+/i6D,7D,8D,9D
• InChIKey: SSXDKYXRWSPBTC-CMRIGZEYSA-N
• XLogP: 1.43
• TPSA: 194.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate?

The IUPAC name of diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate (CID 135514653) is diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate.

What is the SMILES notation for diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate?

The canonical SMILES for diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate is [2H]c1c([2H])c(C(=O)NC(CCC(=O)OCC)C(=O)OCC)c([2H])c([2H])c1/N=C/c1cnc2nc(NC(C)=O)[nH]c(=O)c2n1.

What is the InChIKey of diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate?

The InChIKey is SSXDKYXRWSPBTC-CMRIGZEYSA-N. The full InChI is InChI=1S/C25H27N7O7/c1-4-38-19(34)11-10-18(24(37)39-5-2)30-22(35)15-6-8-16(9-7-15)26-12-17-13-27-21-20(29-17)23(36)32-25(31-21)28-14(3)33/h6-9,12-13,18H,4-5,10-11H2,1-3H3,(H,30,35)(H2,27,28,31,32,33,36)/b26-12+/i6D,7D,8D,9D.

What are the key properties of diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate?

diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate has a molecular weight of 541.56 g/mol, XLogP of 1.43, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[[4-[(2-acetamido-4-oxo-3H-pteridin-6-yl)methylideneamino]-2,3,5,6-tetradeuteriobenzoyl]amino]pentanedioate is sourced from PubChem (CID 135514653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).