[[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C13H15N6O13P3-4 — CID 122412811

IUPAC[[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESCO[C@]1(c2cnc3c(N)ncnn23)O[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)C1(C)C#N
InChIInChI=1S/C13H19N6O13P3/c1-12(5-14)9(20)7(4-29-34(24,25)32-35(26,27)31-33(21,22)23)30-13(12,28-2)8-3-16-11-10(15)17-6-18-19(8)11/h3,6-7,9,20H,4H2,1-2H3,(H,24,25)(H,26,27)(H2,15,17,18)(H2,21,22,23)/p-4/t7-,9-,12?,13+/m0/s1
InChIKeyIPJUZFSAQAJOHT-BCGIERGGSA-J
MW556.21 g/mol
LogP-3.39
Rot. Bonds9

About [[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

[[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 122412811) has the molecular formula C13H15N6O13P3-4 and a molecular weight of 556.21 g/mol. Its IUPAC name is [[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID122412811
Molecular FormulaC13H15N6O13P3-4
Molecular Weight556.21 g/mol
Exact Mass555.99
IUPAC Name[[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESCO[C@]1(c2cnc3c(N)ncnn23)O[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)C1(C)C#N
InChIInChI=1S/C13H19N6O13P3/c1-12(5-14)9(20)7(4-29-34(24,25)32-35(26,27)31-33(21,22)23)30-13(12,28-2)8-3-16-11-10(15)17-6-18-19(8)11/h3,6-7,9,20H,4H2,1-2H3,(H,24,25)(H,26,27)(H2,15,17,18)(H2,21,22,23)/p-4/t7-,9-,12?,13+/m0/s1
InChIKeyIPJUZFSAQAJOHT-BCGIERGGSA-J
XLogP-3.39
TPSA302.72 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.21
LogP ≤ 5-3.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The IUPAC name of [[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 122412811) is [[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is CO[C@]1(c2cnc3c(N)ncnn23)O[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@H](O)C1(C)C#N.
What is the InChIKey of [[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is IPJUZFSAQAJOHT-BCGIERGGSA-J. The full InChI is InChI=1S/C13H19N6O13P3/c1-12(5-14)9(20)7(4-29-34(24,25)32-35(26,27)31-33(21,22)23)30-13(12,28-2)8-3-16-11-10(15)17-6-18-19(8)11/h3,6-7,9,20H,4H2,1-2H3,(H,24,25)(H,26,27)(H2,15,17,18)(H2,21,22,23)/p-4/t7-,9-,12?,13+/m0/s1.
What are the key properties of [[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
[[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 556.21 g/mol, XLogP of -3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,3R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 122412811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).