(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid

C20H25N7O6 — CID 137234713

About (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid

(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid (PubChem CID 137234713) has the molecular formula C20H25N7O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
• PubChem CID: 137234713
• Molecular Formula: C20H25N7O6
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.19
• IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
• SMILES: CC(C[C@H](NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C20H25N7O6/c1-9(18(30)31)6-13(19(32)33)25-16(28)10-2-4-11(5-3-10)22-7-12-8-23-15-14(24-12)17(29)27-20(21)26-15/h2-5,9,12-13,22,24H,6-8H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H4,21,23,26,27,29)/t9?,12?,13-/m0/s1
• InChIKey: OSSQVWUXYUDQKW-LDUAJXOISA-N
• XLogP: -0.04
• TPSA: 211.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid (CID 137234713) is (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid is CC(C[C@H](NC(=O)c1ccc(NCC2CNc3nc(N)[nH]c(=O)c3N2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid?

The InChIKey is OSSQVWUXYUDQKW-LDUAJXOISA-N. The full InChI is InChI=1S/C20H25N7O6/c1-9(18(30)31)6-13(19(32)33)25-16(28)10-2-4-11(5-3-10)22-7-12-8-23-15-14(24-12)17(29)27-20(21)26-15/h2-5,9,12-13,22,24H,6-8H2,1H3,(H,25,28)(H,30,31)(H,32,33)(H4,21,23,26,27,29)/t9?,12?,13-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid?

(2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid has a molecular weight of 459.46 g/mol, XLogP of -0.04, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid is sourced from PubChem (CID 137234713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).