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

C18H19ClN6O7 — CID 159140663

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

(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 159140663) has the molecular formula C18H19ClN6O7 and a molecular weight of 466.84 g/mol. Its IUPAC name is (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-chloropyridine-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]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 159140663
• Molecular Formula: C18H19ClN6O7
• Molecular Weight: 466.84 g/mol
• Exact Mass: 466.10
• IUPAC Name: (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid
• SMILES: [H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c1
• InChI: InChI=1S/C18H19ClN6O7/c19-9-3-7(23-13(27)4-8-11(26)5-12(20)25-16(8)21)6-22-15(9)17(30)24-10(18(31)32)1-2-14(28)29/h3,6,10,26H,1-2,4-5H2,(H,23,27)(H,24,30)(H,28,29)(H,31,32)(H3,20,21,25)/t10-/m0/s1
• InChIKey: CRVQTGKJANNLBR-JTQLQIEISA-N
• XLogP: 0.66
• TPSA: 228.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.84
LogP ≤ 5	0.66
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]-3-chloropyridine-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]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid (CID 159140663) is (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-chloropyridine-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]-3-chloropyridine-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]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid is [H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c1.

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

The InChIKey is CRVQTGKJANNLBR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19ClN6O7/c19-9-3-7(23-13(27)4-8-11(26)5-12(20)25-16(8)21)6-22-15(9)17(30)24-10(18(31)32)1-2-14(28)29/h3,6,10,26H,1-2,4-5H2,(H,23,27)(H,24,30)(H,28,29)(H,31,32)(H3,20,21,25)/t10-/m0/s1.

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

(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 466.84 g/mol, XLogP of 0.66, 9 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]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 159140663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).