[(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate

C19H26N4O7 — CID 169175123

IUPAC[(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate
SMILESCO[C@@H]1O[C@H]2[C@H](c3ccc4c(N)ncnn34)O[C@](C)(COC(=O)OCC(C)C)[C@H]2O1
InChIInChI=1S/C19H26N4O7/c1-10(2)7-26-17(24)27-8-19(3)15-14(28-18(25-4)29-15)13(30-19)11-5-6-12-16(20)21-9-22-23(11)12/h5-6,9-10,13-15,18H,7-8H2,1-4H3,(H2,20,21,22)/t13-,14-,15-,18+,19+/m0/s1
InChIKeyFCSHYKWQPHFWNH-ZZGLYJMHSA-N
MW422.44 g/mol
LogP1.66
Rot. Bonds6

About [(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate

[(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate (PubChem CID 169175123) has the molecular formula C19H26N4O7 and a molecular weight of 422.44 g/mol. Its IUPAC name is [(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate.

Molecular Properties

Compound Name[(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate
PubChem CID169175123
Molecular FormulaC19H26N4O7
Molecular Weight422.44 g/mol
Exact Mass422.18
IUPAC Name[(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate
SMILESCO[C@@H]1O[C@H]2[C@H](c3ccc4c(N)ncnn34)O[C@](C)(COC(=O)OCC(C)C)[C@H]2O1
InChIInChI=1S/C19H26N4O7/c1-10(2)7-26-17(24)27-8-19(3)15-14(28-18(25-4)29-15)13(30-19)11-5-6-12-16(20)21-9-22-23(11)12/h5-6,9-10,13-15,18H,7-8H2,1-4H3,(H2,20,21,22)/t13-,14-,15-,18+,19+/m0/s1
InChIKeyFCSHYKWQPHFWNH-ZZGLYJMHSA-N
XLogP1.66
TPSA128.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate with MolForge

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Related Compounds

[(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 methyl carbonate
CID 169175005
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl tert-butyl carbonate;azane;ethane
CID 169174977
[(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
[(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 ethyl carbonate
CID 169175001
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate
CID 169174973
(2S,3R,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4,5-dimethyloxolan-3-ol
CID 138598883
[(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 2-ethylbutanoate
CID 169174458
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-isocyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(3S)-oxolan-3-yl] carbonate
CID 170527030
[(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 2-phenylethyl carbonate
CID 169174950
[(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
[(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 (1,1-difluoro-2-methylpropan-2-yl) carbonate
CID 170399722
propan-2-yl (2S)-3-[[(1R,3S,4S,5S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxycarbonyloxy]-2-(dimethylamino)propanoate
CID 170249339

Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate?
The IUPAC name of [(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate (CID 169175123) is [(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate.
What is the SMILES notation for [(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate?
The canonical SMILES for [(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate is CO[C@@H]1O[C@H]2[C@H](c3ccc4c(N)ncnn34)O[C@](C)(COC(=O)OCC(C)C)[C@H]2O1.
What is the InChIKey of [(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate?
The InChIKey is FCSHYKWQPHFWNH-ZZGLYJMHSA-N. The full InChI is InChI=1S/C19H26N4O7/c1-10(2)7-26-17(24)27-8-19(3)15-14(28-18(25-4)29-15)13(30-19)11-5-6-12-16(20)21-9-22-23(11)12/h5-6,9-10,13-15,18H,7-8H2,1-4H3,(H2,20,21,22)/t13-,14-,15-,18+,19+/m0/s1.
What are the key properties of [(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate?
[(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate has a molecular weight of 422.44 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,4R,6S,6aS)-6-(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-4-yl]methyl 2-methylpropyl carbonate is sourced from PubChem (CID 169175123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).