[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate

C16H19N5O6 — CID 166530816

IUPAC[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate
SMILES[H]/N=C/[C@]1(c2ccc3c(N)ncnn23)CCC(COC(=O)OCOC(C)=O)O1
InChIInChI=1S/C16H19N5O6/c1-10(22)25-9-26-15(23)24-6-11-4-5-16(7-17,27-11)13-3-2-12-14(18)19-8-20-21(12)13/h2-3,7-8,11,17H,4-6,9H2,1H3,(H2,18,19,20)/b17-7+/t11?,16-/m0/s1
InChIKeyAVUDCYWFJPBWMX-RSRGEURXSA-N
MW377.36 g/mol
LogP1.01
Rot. Bonds6

About [(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate

[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate (PubChem CID 166530816) has the molecular formula C16H19N5O6 and a molecular weight of 377.36 g/mol. Its IUPAC name is [(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate.

Molecular Properties

Compound Name[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate
PubChem CID166530816
Molecular FormulaC16H19N5O6
Molecular Weight377.36 g/mol
Exact Mass377.13
IUPAC Name[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate
SMILES[H]/N=C/[C@]1(c2ccc3c(N)ncnn23)CCC(COC(=O)OCOC(C)=O)O1
InChIInChI=1S/C16H19N5O6/c1-10(22)25-9-26-15(23)24-6-11-4-5-16(7-17,27-11)13-3-2-12-14(18)19-8-20-21(12)13/h2-3,7-8,11,17H,4-6,9H2,1H3,(H2,18,19,20)/b17-7+/t11?,16-/m0/s1
InChIKeyAVUDCYWFJPBWMX-RSRGEURXSA-N
XLogP1.01
TPSA151.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.36
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl methyl carbonate
CID 169174205
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate
CID 166530725
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 162741427
[(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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid
CID 170613945
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166531291
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate
CID 170200927
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346
[(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
(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 69262445
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl ethyl carbonate;propane-1,1-diol
CID 169174248

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate?
The IUPAC name of [(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate (CID 166530816) is [(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate.
What is the SMILES notation for [(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate?
The canonical SMILES for [(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate is [H]/N=C/[C@]1(c2ccc3c(N)ncnn23)CCC(COC(=O)OCOC(C)=O)O1.
What is the InChIKey of [(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate?
The InChIKey is AVUDCYWFJPBWMX-RSRGEURXSA-N. The full InChI is InChI=1S/C16H19N5O6/c1-10(22)25-9-26-15(23)24-6-11-4-5-16(7-17,27-11)13-3-2-12-14(18)19-8-20-21(12)13/h2-3,7-8,11,17H,4-6,9H2,1H3,(H2,18,19,20)/b17-7+/t11?,16-/m0/s1.
What are the key properties of [(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate?
[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate has a molecular weight of 377.36 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methanimidoyloxolan-2-yl]methoxycarbonyloxymethyl acetate is sourced from PubChem (CID 166530816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).