(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
SMILESC[C@]1([C@H]2[C@@H](COP(=O)(O2)OCC(C)(C)C)O[C@H]1C3=CC=C4N3N=CN=C4N)C#N
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
MW421.40 g/mol
LogP0.60
Rot. Bonds4

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 421.40 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 Weight421.40 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
SMILESC[C@]1([C@H]2[C@@H](COP(=O)(O2)OCC(C)(C)C)O[C@H]1C3=CC=C4N3N=CN=C4N)C#N
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
XLogP0.60
TPSA134.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity738

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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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 C[C@]1([C@H]2[C@@H](COP(=O)(O2)OCC(C)(C)C)O[C@H]1C3=CC=C4N3N=CN=C4N)C#N.
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 421.40 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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).