(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid

C₂₀H₂₅N₇O₆ — CID 139592917

About (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 139592917) has the molecular formula C₂₀H₂₅N₇O₆ and a molecular weight of 459.46 g/mol. Its IUPAC name is (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 139592917
• Molecular Formula: C₂₀H₂₅N₇O₆
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.19
• IUPAC Name: (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid
• SMILES: CN(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1C
• InChI: InChI=1S/C20H25N7O6/c1-26(13-9-22-16-15(27(13)2)18(31)25-20(21)24-16)11-5-3-10(4-6-11)17(30)23-12(19(32)33)7-8-14(28)29/h3-6,12-13H,7-9H2,1-2H3,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13-/m0/s1
• InChIKey: KMPQFUDYMFFSDB-STQMWFEESA-N
• XLogP: -0.28
• TPSA: 193.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid (CID 139592917) is (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid is CN(c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1C.

What is the InChIKey of (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is KMPQFUDYMFFSDB-STQMWFEESA-N. The full InChI is InChI=1S/C20H25N7O6/c1-26(13-9-22-16-15(27(13)2)18(31)25-20(21)24-16)11-5-3-10(4-6-11)17(30)23-12(19(32)33)7-8-14(28)29/h3-6,12-13H,7-9H2,1-2H3,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t12-,13-/m0/s1.

What are the key properties of (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 459.46 g/mol, XLogP of -0.28, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]-methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 139592917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139592917 — identifiers, structure, computed properties (public domain)

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