(3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C26H29N8O8PS — CID 158064063

About (3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

(3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 158064063) has the molecular formula C26H29N8O8PS and a molecular weight of 644.61 g/mol. Its IUPAC name is (3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: (3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 158064063
• Molecular Formula: C26H29N8O8PS
• Molecular Weight: 644.61 g/mol
• Exact Mass: 644.16
• IUPAC Name: (3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: C[C@H](NP(=O)(OC[C@@H]1CC[C@H](n2cnc(N)nc2=O)S1)Oc1cccc2ccccc12)C(=O)OCc1cnc([N+](=O)[O-])n1C
• InChI: InChI=1S/C26H29N8O8PS/c1-16(23(35)40-13-18-12-28-25(32(18)2)34(37)38)31-43(39,42-21-9-5-7-17-6-3-4-8-20(17)21)41-14-19-10-11-22(44-19)33-15-29-24(27)30-26(33)36/h3-9,12,15-16,19,22H,10-11,13-14H2,1-2H3,(H,31,39)(H2,27,30,36)/t16-,19-,22+,43?/m0/s1
• InChIKey: FKZXQVRMUPIHQO-CJKAQCKFSA-N
• XLogP: 3.33
• TPSA: 208.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.61
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of (3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 158064063) is (3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for (3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for (3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is C[C@H](NP(=O)(OC[C@@H]1CC[C@H](n2cnc(N)nc2=O)S1)Oc1cccc2ccccc12)C(=O)OCc1cnc([N+](=O)[O-])n1C.

What is the InChIKey of (3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is FKZXQVRMUPIHQO-CJKAQCKFSA-N. The full InChI is InChI=1S/C26H29N8O8PS/c1-16(23(35)40-13-18-12-28-25(32(18)2)34(37)38)31-43(39,42-21-9-5-7-17-6-3-4-8-20(17)21)41-14-19-10-11-22(44-19)33-15-29-24(27)30-26(33)36/h3-9,12,15-16,19,22H,10-11,13-14H2,1-2H3,(H,31,39)(H2,27,30,36)/t16-,19-,22+,43?/m0/s1.

What are the key properties of (3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

(3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 644.61 g/mol, XLogP of 3.33, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-2-nitroimidazol-4-yl)methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158064063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).