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

C15H19N5O5 — CID 146923618

IUPAC2-(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
SMILESCC(C)OCC1OC(C#N)(c2ccc3c(=O)[nH]c(N)nn23)C(O)C1O
InChIInChI=1S/C15H19N5O5/c1-7(2)24-5-9-11(21)12(22)15(6-16,25-9)10-4-3-8-13(23)18-14(17)19-20(8)10/h3-4,7,9,11-12,21-22H,5H2,1-2H3,(H3,17,18,19,23)
InChIKeyADQWWFADQPNXCG-UHFFFAOYSA-N
MW349.35 g/mol
LogP-1.13
Rot. Bonds4

About 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

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 (PubChem CID 146923618) has the molecular formula C15H19N5O5 and a molecular weight of 349.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID146923618
Molecular FormulaC15H19N5O5
Molecular Weight349.35 g/mol
Exact Mass349.14
IUPAC Name2-(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
SMILESCC(C)OCC1OC(C#N)(c2ccc3c(=O)[nH]c(N)nn23)C(O)C1O
InChIInChI=1S/C15H19N5O5/c1-7(2)24-5-9-11(21)12(22)15(6-16,25-9)10-4-3-8-13(23)18-14(17)19-20(8)10/h3-4,7,9,11-12,21-22H,5H2,1-2H3,(H3,17,18,19,23)
InChIKeyADQWWFADQPNXCG-UHFFFAOYSA-N
XLogP-1.13
TPSA158.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 5-1.13
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-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl)-3,4-dihydroxy-5-(propan-2-yloxymethyl)oxolane-2-carbonitrile
CID 148537565
(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,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 (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,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
[[(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
(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,4S,5R)-2-(2-amino-4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,3-dibromo-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile
CID 158926865
[(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-fluoroprop-2-enoate
CID 171753867

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OCC1OC(C#N)(c2ccc3c(=O)[nH]c(N)nn23)C(O)C1O.
What is the InChIKey of 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?
The InChIKey is ADQWWFADQPNXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O5/c1-7(2)24-5-9-11(21)12(22)15(6-16,25-9)10-4-3-8-13(23)18-14(17)19-20(8)10/h3-4,7,9,11-12,21-22H,5H2,1-2H3,(H3,17,18,19,23).
What are the key properties of 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?
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 has a molecular weight of 349.35 g/mol, XLogP of -1.13, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146923618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).