[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate

C17H20N4O7 — CID 170197109

IUPAC[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C17H20N4O7/c1-8(2)25-15(22)24-6-10-12-13(27-16(23)26-12)17(3,28-10)11-5-4-9-14(18)19-7-20-21(9)11/h4-5,7-8,10,12-13H,6H2,1-3H3,(H2,18,19,20)/t10-,12-,13-,17+/m1/s1
InChIKeyJBALTGDCKGMYBT-MDCUPZMDSA-N
MW392.37 g/mol
LogP1.39
Rot. Bonds4

About [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate

[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate (PubChem CID 170197109) has the molecular formula C17H20N4O7 and a molecular weight of 392.37 g/mol. Its IUPAC name is [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate.

Molecular Properties

Compound Name[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate
PubChem CID170197109
Molecular FormulaC17H20N4O7
Molecular Weight392.37 g/mol
Exact Mass392.13
IUPAC Name[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@@H]2OC(=O)O[C@@H]21
InChIInChI=1S/C17H20N4O7/c1-8(2)25-15(22)24-6-10-12-13(27-16(23)26-12)17(3,28-10)11-5-4-9-14(18)19-7-20-21(9)11/h4-5,7-8,10,12-13H,6H2,1-3H3,(H2,18,19,20)/t10-,12-,13-,17+/m1/s1
InChIKeyJBALTGDCKGMYBT-MDCUPZMDSA-N
XLogP1.39
TPSA136.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate with MolForge

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Related Compounds

[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
CID 170194596
[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
CID 169174127
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-ethylbutanoate
CID 171589333
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-2-phenylacetate
CID 171589472
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (2S)-2-phenylpropanoate
CID 168915206
[(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 170197119
[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methyl methyl carbonate
CID 169066172
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate
CID 167081646
[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 167006299
[(3aR,4R,6R,6aR)-4-(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-6-yl]methyl (2R)-2-cyclohexylpropanoate
CID 166531076
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 170055990
[(3aR,4R,6R,6aR)-4-(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-6-yl]methyl 2-methylpropanoate;(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;acetonitrile;[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate;2-methylpropanoyl 2-methylpropanoate;hydrochloride
CID 163726528

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate?
The IUPAC name of [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate (CID 170197109) is [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate.
What is the SMILES notation for [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate?
The canonical SMILES for [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate is CC(C)OC(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@@H]2OC(=O)O[C@@H]21.
What is the InChIKey of [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate?
The InChIKey is JBALTGDCKGMYBT-MDCUPZMDSA-N. The full InChI is InChI=1S/C17H20N4O7/c1-8(2)25-15(22)24-6-10-12-13(27-16(23)26-12)17(3,28-10)11-5-4-9-14(18)19-7-20-21(9)11/h4-5,7-8,10,12-13H,6H2,1-3H3,(H2,18,19,20)/t10-,12-,13-,17+/m1/s1.
What are the key properties of [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate?
[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate has a molecular weight of 392.37 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-methyl-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl propan-2-yl carbonate is sourced from PubChem (CID 170197109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).