(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid

C20H22N6O7 — CID 159935886

About (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 159935886) has the molecular formula C20H22N6O7 and a molecular weight of 458.43 g/mol. Its IUPAC name is (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 159935886
• Molecular Formula: C20H22N6O7
• Molecular Weight: 458.43 g/mol
• Exact Mass: 458.15
• IUPAC Name: (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid
• SMILES: [H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1C=C
• InChI: InChI=1S/C20H22N6O7/c1-2-10-11(24-16(28)7-9-14(27)8-15(21)26-18(9)22)3-4-12(23-10)19(31)25-13(20(32)33)5-6-17(29)30/h2-4,13,27H,1,5-8H2,(H,24,28)(H,25,31)(H,29,30)(H,32,33)(H3,21,22,26)/t13-/m0/s1
• InChIKey: ULNYMCCXGZQNMQ-ZDUSSCGKSA-N
• XLogP: 0.65
• TPSA: 228.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.43
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid (CID 159935886) is (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid is [H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)nc1C=C.

What is the InChIKey of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid?

The InChIKey is ULNYMCCXGZQNMQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N6O7/c1-2-10-11(24-16(28)7-9-14(27)8-15(21)26-18(9)22)3-4-12(23-10)19(31)25-13(20(32)33)5-6-17(29)30/h2-4,13,27H,1,5-8H2,(H,24,28)(H,25,31)(H,29,30)(H,32,33)(H3,21,22,26)/t13-/m0/s1.

What are the key properties of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid?

(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 458.43 g/mol, XLogP of 0.65, 10 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-6-ethenylpyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 159935886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).