2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile

C15H21N6O4+ — CID 148537565

IUPAC2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile
SMILESCC(C)OCC1OC(C#N)(c2ccc3c(N)[nH+]c(N)nn23)C(O)C1O
InChIInChI=1S/C15H20N6O4/c1-7(2)24-5-9-11(22)12(23)15(6-16,25-9)10-4-3-8-13(17)19-14(18)20-21(8)10/h3-4,7,9,11-12,22-23H,5H2,1-2H3,(H4,17,18,19,20)/p+1
InChIKeyMRNHBPMBQFWTEE-UHFFFAOYSA-O
MW349.37 g/mol
LogP-1.42
Rot. Bonds4

About 2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile

2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile (PubChem CID 148537565) has the molecular formula C15H21N6O4+ and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile
PubChem CID148537565
Molecular FormulaC15H21N6O4+
Molecular Weight349.37 g/mol
Exact Mass349.16
IUPAC Name2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile
SMILESCC(C)OCC1OC(C#N)(c2ccc3c(N)[nH+]c(N)nn23)C(O)C1O
InChIInChI=1S/C15H20N6O4/c1-7(2)24-5-9-11(22)12(23)15(6-16,25-9)10-4-3-8-13(17)19-14(18)20-21(8)10/h3-4,7,9,11-12,22-23H,5H2,1-2H3,(H4,17,18,19,20)/p+1
InChIKeyMRNHBPMBQFWTEE-UHFFFAOYSA-O
XLogP-1.42
TPSA166.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile
CID 78046704
2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile
CID 146923618
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-[[hydroxy-[(2S)-pentan-2-yl]oxymethoxy]methyl]oxolane-2-carbonitrile
CID 170613948
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-cyclohexylpropanoate
CID 166531180
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2,3,3-trimethylbutanoate
CID 170054971
[(2R,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 174116898
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl formate
CID 167006293
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(hydroxyamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-methylpropanoate
CID 168841339
(2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]propanoic acid
CID 121313150
[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]-dideuteriomethyl] 2-methylpropanoate
CID 168841365
(2R,3S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 171760244
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile?
The IUPAC name of 2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile (CID 148537565) is 2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for 2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for 2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile is CC(C)OCC1OC(C#N)(c2ccc3c(N)[nH+]c(N)nn23)C(O)C1O.
What is the InChIKey of 2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile?
The InChIKey is MRNHBPMBQFWTEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N6O4/c1-7(2)24-5-9-11(22)12(23)15(6-16,25-9)10-4-3-8-13(17)19-14(18)20-21(8)10/h3-4,7,9,11-12,22-23H,5H2,1-2H3,(H4,17,18,19,20)/p+1.
What are the key properties of 2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile?
2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile has a molecular weight of 349.37 g/mol, XLogP of -1.42, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 148537565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).