(2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid

C18H18N8O6 — CID 137177095

About (2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 137177095) has the molecular formula C18H18N8O6 and a molecular weight of 442.39 g/mol. Its IUPAC name is (2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 137177095
• Molecular Formula: C18H18N8O6
• Molecular Weight: 442.39 g/mol
• Exact Mass: 442.13
• IUPAC Name: (2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid
• SMILES: Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)nc2c(=O)[nH]1
• InChI: InChI=1S/C18H18N8O6/c19-18-25-14-13(16(30)26-18)23-9(7-22-14)6-20-8-1-2-10(21-5-8)15(29)24-11(17(31)32)3-4-12(27)28/h1-2,5,7,11,20H,3-4,6H2,(H,24,29)(H,27,28)(H,31,32)(H3,19,22,25,26,30)/t11-/m0/s1
• InChIKey: AHNWADRPHREGMI-NSHDSACASA-N
• XLogP: -0.65
• TPSA: 226.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.39
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid (CID 137177095) is (2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid is Nc1nc2ncc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc3)nc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid?

The InChIKey is AHNWADRPHREGMI-NSHDSACASA-N. The full InChI is InChI=1S/C18H18N8O6/c19-18-25-14-13(16(30)26-18)23-9(7-22-14)6-20-8-1-2-10(21-5-8)15(29)24-11(17(31)32)3-4-12(27)28/h1-2,5,7,11,20H,3-4,6H2,(H,24,29)(H,27,28)(H,31,32)(H3,19,22,25,26,30)/t11-/m0/s1.

What are the key properties of (2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid?

(2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 442.39 g/mol, XLogP of -0.65, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]pyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 137177095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).