[[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C10H14ClN4O14P3 — CID 145393210

About [[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 145393210) has the molecular formula C10H14ClN4O14P3 and a molecular weight of 542.61 g/mol. Its IUPAC name is [[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 145393210
• Molecular Formula: C10H14ClN4O14P3
• Molecular Weight: 542.61 g/mol
• Exact Mass: 541.94
• IUPAC Name: [[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
• SMILES: Nc1cnn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2(O)C#CCl)c(=O)n1
• InChI: InChI=1S/C10H14ClN4O14P3/c11-2-1-10(18)7(16)5(27-8(10)15-9(17)14-6(12)3-13-15)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5,7-8,16,18H,4H2,(H,22,23)(H,24,25)(H2,12,14,17)(H2,19,20,21)/t5-,7?,8-,10?/m1/s1
• InChIKey: RWZWLCXJORSRFP-VUJBXBEDSA-N
• XLogP: -2.25
• TPSA: 283.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 145393210) is [[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is Nc1cnn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2(O)C#CCl)c(=O)n1.

What is the InChIKey of [[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is RWZWLCXJORSRFP-VUJBXBEDSA-N. The full InChI is InChI=1S/C10H14ClN4O14P3/c11-2-1-10(18)7(16)5(27-8(10)15-9(17)14-6(12)3-13-15)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,5,7-8,16,18H,4H2,(H,22,23)(H,24,25)(H2,12,14,17)(H2,19,20,21)/t5-,7?,8-,10?/m1/s1.

What are the key properties of [[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?

[[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 542.61 g/mol, XLogP of -2.25, 8 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,5R)-5-(5-amino-3-oxo-1,2,4-triazin-2-yl)-4-(2-chloroethynyl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 145393210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).