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

C11H13N8O12P3-4 — CID 131635740

IUPAC[[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESC[C@@]1(N=[N+]=[N-])[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O[C@H]1c1cnc2c(N)ncnn12
InChIInChI=1S/C11H17N8O12P3/c1-11(17-18-13)7(20)6(3-28-33(24,25)31-34(26,27)30-32(21,22)23)29-8(11)5-2-14-10-9(12)15-4-16-19(5)10/h2,4,6-8,20H,3H2,1H3,(H,24,25)(H,26,27)(H2,12,15,16)(H2,21,22,23)/p-4/t6-,7-,8+,11-/m1/s1
InChIKeyUYJPSRWMHWMXCE-HGIWHZBTSA-J
MW542.19 g/mol
LogP-2.61
Rot. Bonds9

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

[[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 131635740) has the molecular formula C11H13N8O12P3-4 and a molecular weight of 542.19 g/mol. Its IUPAC name is [[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID131635740
Molecular FormulaC11H13N8O12P3-4
Molecular Weight542.19 g/mol
Exact Mass541.99
IUPAC Name[[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESC[C@@]1(N=[N+]=[N-])[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O[C@H]1c1cnc2c(N)ncnn12
InChIInChI=1S/C11H17N8O12P3/c1-11(17-18-13)7(20)6(3-28-33(24,25)31-34(26,27)30-32(21,22)23)29-8(11)5-2-14-10-9(12)15-4-16-19(5)10/h2,4,6-8,20H,3H2,1H3,(H,24,25)(H,26,27)(H2,12,15,16)(H2,21,22,23)/p-4/t6-,7-,8+,11-/m1/s1
InChIKeyUYJPSRWMHWMXCE-HGIWHZBTSA-J
XLogP-2.61
TPSA318.46 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.19
LogP ≤ 5-2.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The IUPAC name of [[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 131635740) is [[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is C[C@@]1(N=[N+]=[N-])[C@H](O)[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O[C@H]1c1cnc2c(N)ncnn12.
What is the InChIKey of [[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is UYJPSRWMHWMXCE-HGIWHZBTSA-J. The full InChI is InChI=1S/C11H17N8O12P3/c1-11(17-18-13)7(20)6(3-28-33(24,25)31-34(26,27)30-32(21,22)23)29-8(11)5-2-14-10-9(12)15-4-16-19(5)10/h2,4,6-8,20H,3H2,1H3,(H,24,25)(H,26,27)(H2,12,15,16)(H2,21,22,23)/p-4/t6-,7-,8+,11-/m1/s1.
What are the key properties of [[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
[[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 542.19 g/mol, XLogP of -2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 131635740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).