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

C12H13N6O12P3-4 — CID 122412802

IUPAC[[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESC[C@@]1(C#N)[C@@H](c2cnc3c(N)ncnn23)O[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H]1O
InChIInChI=1S/C12H17N6O12P3/c1-12(4-13)8(19)7(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(12)6-2-15-11-10(14)16-5-17-18(6)11/h2,5,7-9,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/p-4/t7-,8-,9+,12-/m0/s1
InChIKeyMPTMBPALHBJNEO-UOKLYIGXSA-J
MW526.19 g/mol
LogP-3.15
Rot. Bonds8

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

[[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 122412802) has the molecular formula C12H13N6O12P3-4 and a molecular weight of 526.19 g/mol. Its IUPAC name is [[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

Compound Name[[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
PubChem CID122412802
Molecular FormulaC12H13N6O12P3-4
Molecular Weight526.19 g/mol
Exact Mass525.98
IUPAC Name[[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILESC[C@@]1(C#N)[C@@H](c2cnc3c(N)ncnn23)O[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H]1O
InChIInChI=1S/C12H17N6O12P3/c1-12(4-13)8(19)7(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(12)6-2-15-11-10(14)16-5-17-18(6)11/h2,5,7-9,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/p-4/t7-,8-,9+,12-/m0/s1
InChIKeyMPTMBPALHBJNEO-UOKLYIGXSA-J
XLogP-3.15
TPSA293.49 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.19
LogP ≤ 5-3.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol
CID 44247577
[[(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 56600163
(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71725131
(2S,3R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
CID 90070404
(2S,3R,4R,5R)-2-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol
CID 44469569
(2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71745353
(2R,3R,4R,5S)-5-(4-amino-2-fluoroimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71745727
[[[(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
(1s)-1-(4-Aminoimidazo[2,1-F][1,2,4]triazin-7-Yl)-1,4-Anhydro-2-Deoxy-2-Fluoro-5-O-[(S)-Hydroxy(Phosphonooxy)phosphoryl]-2-Methyl-D-Ribitol
CID 124222455
(2S,3R,4R,5R)-2-(4-amino-2-chloro-imidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol
CID 118714769
(2S,3R,4R,5R)-2-(4-amino-2-fluoro-imidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol
CID 118714770
[[[(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

Frequently Asked Questions

What is the IUPAC name of [[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The IUPAC name of [[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 122412802) is [[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.
What is the SMILES notation for [[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The canonical SMILES for [[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is C[C@@]1(C#N)[C@@H](c2cnc3c(N)ncnn23)O[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])[C@@H]1O.
What is the InChIKey of [[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
The InChIKey is MPTMBPALHBJNEO-UOKLYIGXSA-J. The full InChI is InChI=1S/C12H17N6O12P3/c1-12(4-13)8(19)7(3-27-32(23,24)30-33(25,26)29-31(20,21)22)28-9(12)6-2-15-11-10(14)16-5-17-18(6)11/h2,5,7-9,19H,3H2,1H3,(H,23,24)(H,25,26)(H2,14,16,17)(H2,20,21,22)/p-4/t7-,8-,9+,12-/m0/s1.
What are the key properties of [[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?
[[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 526.19 g/mol, XLogP of -3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,3R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 122412802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).