4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

C12H13N5O4 — CID 123779590

IUPAC4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#CC1(CO)OCC(O)(c2ccc3c(N)ncnn23)C1O
InChIInChI=1S/C12H13N5O4/c13-3-11(4-18)10(19)12(20,5-21-11)8-2-1-7-9(14)15-6-16-17(7)8/h1-2,6,10,18-20H,4-5H2,(H2,14,15,16)
InChIKeyUCWNIHYDIRVLNA-UHFFFAOYSA-N
MW291.27 g/mol
LogP-1.86
Rot. Bonds2

About 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 123779590) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID123779590
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#CC1(CO)OCC(O)(c2ccc3c(N)ncnn23)C1O
InChIInChI=1S/C12H13N5O4/c13-3-11(4-18)10(19)12(20,5-21-11)8-2-1-7-9(14)15-6-16-17(7)8/h1-2,6,10,18-20H,4-5H2,(H2,14,15,16)
InChIKeyUCWNIHYDIRVLNA-UHFFFAOYSA-N
XLogP-1.86
TPSA149.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2,2-dimethylbutyl (2S)-2-[[[(2R,3S,4R)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 170218943
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile
CID 177254509
(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
[(2R,3S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl butanoate
CID 170202762
(2S,3R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-2-methyloxolane-3-carbonitrile
CID 122677700
(2R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 69262445
[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-2-methyl-3-octadecoxypropyl] hydrogen phosphate
CID 167478299
(3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol
CID 147770272
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile
CID 122677728
(4aR,7R,7aS)-4a-amino-7-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-7-hydroxy-3,4,6,7a-tetrahydrofuro[2,3-e][1,3]oxazin-2-one
CID 174112545
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 74222476

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (CID 123779590) is 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is N#CC1(CO)OCC(O)(c2ccc3c(N)ncnn23)C1O.
What is the InChIKey of 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is UCWNIHYDIRVLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c13-3-11(4-18)10(19)12(20,5-21-11)8-2-1-7-9(14)15-6-16-17(7)8/h1-2,6,10,18-20H,4-5H2,(H2,14,15,16).
What are the key properties of 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 291.27 g/mol, XLogP of -1.86, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 123779590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).