(4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile

C18H24N5O5P — CID 118404211

IUPAC(4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
SMILESCC(C)(C)COP1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ncnn34)[C@](C)(C#N)[C@@H]2O1
InChIInChI=1S/C18H24N5O5P/c1-17(2,3)9-26-29(24)25-7-13-15(28-29)18(4,8-19)14(27-13)11-5-6-12-16(20)21-10-22-23(11)12/h5-6,10,13-15H,7,9H2,1-4H3,(H2,20,21,22)/t13-,14+,15-,18+,29?/m1/s1
InChIKeyIZLFATBDJXLJSE-HQZBKWGJSA-N
MW421.39 g/mol
LogP2.87
Rot. Bonds3

About (4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile

(4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile (PubChem CID 118404211) has the molecular formula C18H24N5O5P and a molecular weight of 421.39 g/mol. Its IUPAC name is (4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile.

Molecular Properties

Compound Name(4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
PubChem CID118404211
Molecular FormulaC18H24N5O5P
Molecular Weight421.39 g/mol
Exact Mass421.15
IUPAC Name(4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
SMILESCC(C)(C)COP1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ncnn34)[C@](C)(C#N)[C@@H]2O1
InChIInChI=1S/C18H24N5O5P/c1-17(2,3)9-26-29(24)25-7-13-15(28-29)18(4,8-19)14(27-13)11-5-6-12-16(20)21-10-22-23(11)12/h5-6,10,13-15H,7,9H2,1-4H3,(H2,20,21,22)/t13-,14+,15-,18+,29?/m1/s1
InChIKeyIZLFATBDJXLJSE-HQZBKWGJSA-N
XLogP2.87
TPSA133.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile with MolForge

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Related Compounds

(2S,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
CID 118404226
(2R,4aR,6R,7S,7aS)-6-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
CID 118404231
[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 160641896
7-[(4aR,6R,7S,7aS)-7-amino-7-methyl-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 90129478
(2R,4aR,6R,7R,7aS)-6-(4-amino-5-deuteriopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethoxy-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-6-carbonitrile
CID 169313018
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 1-methylcyclopropane-1-carboxylate;2-methoxypropan-2-ol
CID 169174467
[(2R,4aR,6R,7R,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-cyano-7-hydroxy-2-oxo-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxymethyl phenyl carbonate
CID 169313071
(4aR,6R,7R,7aS)-6-(4-amino-2-oxopyrimidin-1-yl)-2-cyclobutyloxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile
CID 66576663
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl hydrogen carbonate
CID 172556338
(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate
CID 169174649

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
The IUPAC name of (4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile (CID 118404211) is (4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile.
What is the SMILES notation for (4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
The canonical SMILES for (4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile is CC(C)(C)COP1(=O)OC[C@H]2O[C@@H](c3ccc4c(N)ncnn34)[C@](C)(C#N)[C@@H]2O1.
What is the InChIKey of (4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
The InChIKey is IZLFATBDJXLJSE-HQZBKWGJSA-N. The full InChI is InChI=1S/C18H24N5O5P/c1-17(2,3)9-26-29(24)25-7-13-15(28-29)18(4,8-19)14(27-13)11-5-6-12-16(20)21-10-22-23(11)12/h5-6,10,13-15H,7,9H2,1-4H3,(H2,20,21,22)/t13-,14+,15-,18+,29?/m1/s1.
What are the key properties of (4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile?
(4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile has a molecular weight of 421.39 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6R,7S,7aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(2,2-dimethylpropoxy)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinine-7-carbonitrile is sourced from PubChem (CID 118404211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).