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

C17H18FN7O7 — CID 159737199

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

(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid (PubChem CID 159737199) has the molecular formula C17H18FN7O7 and a molecular weight of 451.37 g/mol. Its IUPAC name is (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 159737199
• Molecular Formula: C17H18FN7O7
• Molecular Weight: 451.37 g/mol
• Exact Mass: 451.13
• IUPAC Name: (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid
• SMILES: [H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1
• InChI: InChI=1S/C17H18FN7O7/c18-7-3-6(22-17(32)25-13-9(26)4-10(19)24-14(13)20)5-21-12(7)15(29)23-8(16(30)31)1-2-11(27)28/h3,5,8,26H,1-2,4H2,(H,23,29)(H,27,28)(H,30,31)(H3,19,20,24)(H2,22,25,32)/t8-/m0/s1
• InChIKey: YPFBLKFPHIXJJZ-QMMMGPOBSA-N
• XLogP: -0.10
• TPSA: 240.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.37
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	8
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-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid (CID 159737199) is (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid is [H]/N=C1\N=C(N)CC(O)=C1NC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1.

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

The InChIKey is YPFBLKFPHIXJJZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H18FN7O7/c18-7-3-6(22-17(32)25-13-9(26)4-10(19)24-14(13)20)5-21-12(7)15(29)23-8(16(30)31)1-2-11(27)28/h3,5,8,26H,1-2,4H2,(H,23,29)(H,27,28)(H,30,31)(H3,19,20,24)(H2,22,25,32)/t8-/m0/s1.

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

(2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 451.37 g/mol, XLogP of -0.10, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)carbamoylamino]-3-fluoropyridine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 159737199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).