(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid

C16H15ClN8O7 — CID 166594599

About (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 166594599) has the molecular formula C16H15ClN8O7 and a molecular weight of 466.80 g/mol. Its IUPAC name is (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 166594599
• Molecular Formula: C16H15ClN8O7
• Molecular Weight: 466.80 g/mol
• Exact Mass: 466.08
• IUPAC Name: (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid
• SMILES: [H]/N=C1\N=C(N)/C(=N/C(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c2)C(=O)N1
• InChI: InChI=1S/C16H15ClN8O7/c17-6-3-5(21-16(32)23-10-11(18)24-15(19)25-13(10)29)4-20-9(6)12(28)22-7(14(30)31)1-2-8(26)27/h3-4,7H,1-2H2,(H,21,32)(H,22,28)(H,26,27)(H,30,31)(H4,18,19,24,25,29)/b23-10-/t7-/m0/s1
• InChIKey: WWQWNIYBDOXQLK-ZCAFEONBSA-N
• XLogP: -0.82
• TPSA: 249.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.80
LogP ≤ 5	-0.82
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]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid (CID 166594599) is (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid is [H]/N=C1\N=C(N)/C(=N/C(=O)Nc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(Cl)c2)C(=O)N1.

What is the InChIKey of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid?

The InChIKey is WWQWNIYBDOXQLK-ZCAFEONBSA-N. The full InChI is InChI=1S/C16H15ClN8O7/c17-6-3-5(21-16(32)23-10-11(18)24-15(19)25-13(10)29)4-20-9(6)12(28)22-7(14(30)31)1-2-8(26)27/h3-4,7H,1-2H2,(H,21,32)(H,22,28)(H,26,27)(H,30,31)(H4,18,19,24,25,29)/b23-10-/t7-/m0/s1.

What are the key properties of (2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid?

(2S)-2-[[5-[[(Z)-(4-amino-2-imino-6-oxopyrimidin-5-ylidene)carbamoyl]amino]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 466.80 g/mol, XLogP of -0.82, 7 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]-3-chloropyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 166594599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).