(2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid

C25H26FN7O8 — CID 136871023

About (2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid (PubChem CID 136871023) has the molecular formula C25H26FN7O8 and a molecular weight of 571.52 g/mol. Its IUPAC name is (2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid
• PubChem CID: 136871023
• Molecular Formula: C25H26FN7O8
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.18
• IUPAC Name: (2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid
• SMILES: Nc1nc(N)c(CCN(Cc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c2cc(F)ccc2[N+](=O)[O-])c(=O)[nH]1
• InChI: InChI=1S/C25H26FN7O8/c26-15-5-7-18(33(40)41)19(11-15)32(10-9-16-21(27)30-25(28)31-23(16)37)12-13-1-3-14(4-2-13)22(36)29-17(24(38)39)6-8-20(34)35/h1-5,7,11,17H,6,8-10,12H2,(H,29,36)(H,34,35)(H,38,39)(H5,27,28,30,31,37)/t17-/m0/s1
• InChIKey: MUJRWJATMJYLJE-KRWDZBQOSA-N
• XLogP: 1.28
• TPSA: 247.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid (CID 136871023) is (2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid is Nc1nc(N)c(CCN(Cc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)c2cc(F)ccc2[N+](=O)[O-])c(=O)[nH]1.

What is the InChIKey of (2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid?

The InChIKey is MUJRWJATMJYLJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26FN7O8/c26-15-5-7-18(33(40)41)19(11-15)32(10-9-16-21(27)30-25(28)31-23(16)37)12-13-1-3-14(4-2-13)22(36)29-17(24(38)39)6-8-20(34)35/h1-5,7,11,17H,6,8-10,12H2,(H,29,36)(H,34,35)(H,38,39)(H5,27,28,30,31,37)/t17-/m0/s1.

What are the key properties of (2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid has a molecular weight of 571.52 g/mol, XLogP of 1.28, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[N-[2-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)ethyl]-5-fluoro-2-nitroanilino]methyl]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 136871023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).