ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

C28H31N7O6 — CID 144735136

About ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid

ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 144735136) has the molecular formula C28H31N7O6 and a molecular weight of 561.60 g/mol. Its IUPAC name is ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 144735136
• Molecular Formula: C28H31N7O6
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.23
• IUPAC Name: ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
• SMILES: CC.Cc1ccccc1Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C26H25N7O6.C2H6/c1-14-4-2-3-5-18(14)31-26-32-22-21(24(37)33-26)29-17(13-28-22)12-27-16-8-6-15(7-9-16)23(36)30-19(25(38)39)10-11-20(34)35;1-2/h2-9,13,19,27H,10-12H2,1H3,(H,30,36)(H,34,35)(H,38,39)(H2,28,31,32,33,37);1-2H3
• InChIKey: MJFBYHDBEQVTGH-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 199.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid (CID 144735136) is ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is CC.Cc1ccccc1Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1.

What is the InChIKey of ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is MJFBYHDBEQVTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O6.C2H6/c1-14-4-2-3-5-18(14)31-26-32-22-21(24(37)33-26)29-17(13-28-22)12-27-16-8-6-15(7-9-16)23(36)30-19(25(38)39)10-11-20(34)35;1-2/h2-9,13,19,27H,10-12H2,1H3,(H,30,36)(H,34,35)(H,38,39)(H2,28,31,32,33,37);1-2H3.

What are the key properties of ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid?

ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 561.60 g/mol, XLogP of 3.45, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[[4-[[2-(2-methylanilino)-4-oxo-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 144735136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).