[[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C12H18ClN4O13P3 — CID 153183772

About [[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 153183772) has the molecular formula C12H18ClN4O13P3 and a molecular weight of 554.67 g/mol. Its IUPAC name is [[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 153183772
• Molecular Formula: C12H18ClN4O13P3
• Molecular Weight: 554.67 g/mol
• Exact Mass: 553.98
• IUPAC Name: [[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: C#CC1(Cl)C(CO)[C@@H]([C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc(N)nc1=O
• InChI: InChI=1S/C12H18ClN4O13P3/c1-3-12(13)7(4-18)8(27-9(12)17-5-15-10(14)16-11(17)19)6(2)28-32(23,24)30-33(25,26)29-31(20,21)22/h1,5-9,18H,4H2,2H3,(H,23,24)(H,25,26)(H2,14,16,19)(H2,20,21,22)/t6-,7?,8+,9+,12?/m0/s1
• InChIKey: WGRHRTZZGQOYEV-SLBCWCOVSA-N
• XLogP: -0.93
• TPSA: 263.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 153183772) is [[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is C#CC1(Cl)C(CO)[C@@H]([C@H](C)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc(N)nc1=O.

What is the InChIKey of [[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is WGRHRTZZGQOYEV-SLBCWCOVSA-N. The full InChI is InChI=1S/C12H18ClN4O13P3/c1-3-12(13)7(4-18)8(27-9(12)17-5-15-10(14)16-11(17)19)6(2)28-32(23,24)30-33(25,26)29-31(20,21)22/h1,5-9,18H,4H2,2H3,(H,23,24)(H,25,26)(H2,14,16,19)(H2,20,21,22)/t6-,7?,8+,9+,12?/m0/s1.

What are the key properties of [[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 554.67 g/mol, XLogP of -0.93, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(1S)-1-[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-4-chloro-4-ethynyl-3-(hydroxymethyl)oxolan-2-yl]ethoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 153183772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).