(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid

C17H18N8O7 — CID 166594611

About (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid

(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid (PubChem CID 166594611) has the molecular formula C17H18N8O7 and a molecular weight of 446.38 g/mol. Its IUPAC name is (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid
• PubChem CID: 166594611
• Molecular Formula: C17H18N8O7
• Molecular Weight: 446.38 g/mol
• Exact Mass: 446.13
• IUPAC Name: (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid
• SMILES: [H]/N=C1\N=C(N)/C(=N/C(=O)Nc2ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)nc2)C(=O)N1
• InChI: InChI=1S/C17H18N8O7/c18-12-11(14(29)25-16(19)24-12)23-17(32)21-7-4-5-8(20-6-7)13(28)22-9(15(30)31)2-1-3-10(26)27/h4-6,9H,1-3H2,(H,21,32)(H,22,28)(H,26,27)(H,30,31)(H4,18,19,24,25,29)/b23-11-/t9-/m0/s1
• InChIKey: NBRZBNBULXLTHX-WYZZEKOKSA-N
• XLogP: -1.09
• TPSA: 249.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.38
LogP ≤ 5	-1.09
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-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid?

The IUPAC name of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid (CID 166594611) is (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid.

What is the SMILES notation for (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid?

The canonical SMILES for (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid is [H]/N=C1\N=C(N)/C(=N/C(=O)Nc2ccc(C(=O)N[C@@H](CCCC(=O)O)C(=O)O)nc2)C(=O)N1.

What is the InChIKey of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid?

The InChIKey is NBRZBNBULXLTHX-WYZZEKOKSA-N. The full InChI is InChI=1S/C17H18N8O7/c18-12-11(14(29)25-16(19)24-12)23-17(32)21-7-4-5-8(20-6-7)13(28)22-9(15(30)31)2-1-3-10(26)27/h4-6,9H,1-3H2,(H,21,32)(H,22,28)(H,26,27)(H,30,31)(H4,18,19,24,25,29)/b23-11-/t9-/m0/s1.

What are the key properties of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid?

(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid has a molecular weight of 446.38 g/mol, XLogP of -1.09, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]pyridine-2-carbonyl]amino]hexanedioic acid is sourced from PubChem (CID 166594611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).