[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate

C15H15N5O6 — CID 170229753

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate
SMILESC=COC(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H15N5O6/c1-2-24-14(23)25-5-9-11(21)12(22)15(6-16,26-9)10-4-3-8-13(17)18-7-19-20(8)10/h2-4,7,9,11-12,21-22H,1,5H2,(H2,17,18,19)/t9-,11-,12-,15+/m1/s1
InChIKeyCZNXNGUCFXOJLS-CGEWXTDFSA-N
MW361.31 g/mol
LogP-0.55
Rot. Bonds4

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate (PubChem CID 170229753) has the molecular formula C15H15N5O6 and a molecular weight of 361.31 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate
PubChem CID170229753
Molecular FormulaC15H15N5O6
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate
SMILESC=COC(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H15N5O6/c1-2-24-14(23)25-5-9-11(21)12(22)15(6-16,26-9)10-4-3-8-13(17)18-7-19-20(8)10/h2-4,7,9,11-12,21-22H,1,5H2,(H2,17,18,19)/t9-,11-,12-,15+/m1/s1
InChIKeyCZNXNGUCFXOJLS-CGEWXTDFSA-N
XLogP-0.55
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl pyrimidin-2-yl carbonate
CID 169042954
[(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-(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
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl pent-1-en-2-yl carbonate
CID 169174281
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (1-methylcycloheptyl) carbonate
CID 169042913
[(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 (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 2-phosphonooxyacetate
CID 169174107
(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
[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-(1,1-dioxothian-4-yl)acetate
CID 166530733
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate
CID 177255097

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate (CID 170229753) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate is C=COC(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate?
The InChIKey is CZNXNGUCFXOJLS-CGEWXTDFSA-N. The full InChI is InChI=1S/C15H15N5O6/c1-2-24-14(23)25-5-9-11(21)12(22)15(6-16,26-9)10-4-3-8-13(17)18-7-19-20(8)10/h2-4,7,9,11-12,21-22H,1,5H2,(H2,17,18,19)/t9-,11-,12-,15+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate?
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate has a molecular weight of 361.31 g/mol, XLogP of -0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl ethenyl carbonate is sourced from PubChem (CID 170229753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).