[(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate

C19H22N4O8 — CID 171569347

IUPAC[(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ncnn2c([C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)ccc12
InChIInChI=1S/C19H22N4O8/c1-9(24)22-19-14-6-5-13(23(14)21-8-20-19)16-18(30-12(4)27)17(29-11(3)26)15(31-16)7-28-10(2)25/h5-6,8,15-18H,7H2,1-4H3,(H,20,21,22,24)/t15-,16-,17-,18+/m1/s1
InChIKeyMPDBTEMGFRCXGP-TVFCKZIOSA-N
MW434.41 g/mol
LogP0.55
Rot. Bonds6

About [(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate

[(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (PubChem CID 171569347) has the molecular formula C19H22N4O8 and a molecular weight of 434.41 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
PubChem CID171569347
Molecular FormulaC19H22N4O8
Molecular Weight434.41 g/mol
Exact Mass434.14
IUPAC Name[(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
SMILESCC(=O)Nc1ncnn2c([C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)ccc12
InChIInChI=1S/C19H22N4O8/c1-9(24)22-19-14-6-5-13(23(14)21-8-20-19)16-18(30-12(4)27)17(29-11(3)26)15(31-16)7-28-10(2)25/h5-6,8,15-18H,7H2,1-4H3,(H,20,21,22,24)/t15-,16-,17-,18+/m1/s1
InChIKeyMPDBTEMGFRCXGP-TVFCKZIOSA-N
XLogP0.55
TPSA147.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.41
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[1-tri(propan-2-yl)silylpyrrol-2-yl]oxan-2-yl]methyl acetate
CID 11104849
[(2S,4R,5S)-5-[4-(acetyloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 167258698
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl acetate
CID 166531010
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl oxan-4-yl carbonate
CID 170205738
methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 91239325
[(2R,3R,4S)-3,4-diacetyloxy-5-(2,6-diacetamido-7H-purin-8-yl)oxolan-2-yl]methyl acetate
CID 22869883
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2H-tetrazol-5-yl)oxan-2-yl]methyl acetate
CID 2802089
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(phenylcarbamothioylamino)oxolan-2-yl]methyl acetate
CID 101089615
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate (CID 171569347) is [(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is CC(=O)Nc1ncnn2c([C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)ccc12.
What is the InChIKey of [(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
The InChIKey is MPDBTEMGFRCXGP-TVFCKZIOSA-N. The full InChI is InChI=1S/C19H22N4O8/c1-9(24)22-19-14-6-5-13(23(14)21-8-20-19)16-18(30-12(4)27)17(29-11(3)26)15(31-16)7-28-10(2)25/h5-6,8,15-18H,7H2,1-4H3,(H,20,21,22,24)/t15-,16-,17-,18+/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate has a molecular weight of 434.41 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 171569347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).