[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate

C18H22N4O7 — CID 167081646

IUPAC[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22N4O7/c1-9(23)26-7-13-15(27-10(2)24)16(28-11(3)25)18(4,29-13)14-6-5-12-17(19)20-8-21-22(12)14/h5-6,8,13,15-16H,7H2,1-4H3,(H2,19,20,21)/t13-,15-,16-,18+/m1/s1
InChIKeyKJORLPNGSRBTTG-IIVZCXTMSA-N
MW406.40 g/mol
LogP0.35
Rot. Bonds5

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

[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate (PubChem CID 167081646) has the molecular formula C18H22N4O7 and a molecular weight of 406.40 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate
PubChem CID167081646
Molecular FormulaC18H22N4O7
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22N4O7/c1-9(23)26-7-13-15(27-10(2)24)16(28-11(3)25)18(4,29-13)14-6-5-12-17(19)20-8-21-22(12)14/h5-6,8,13,15-16H,7H2,1-4H3,(H2,19,20,21)/t13-,15-,16-,18+/m1/s1
InChIKeyKJORLPNGSRBTTG-IIVZCXTMSA-N
XLogP0.35
TPSA144.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.40
LogP ≤ 50.35
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

[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 167006299
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate
CID 166530960
[(2R,3S,4R,5R)-2-(acetyloxymethyl)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-3-yl] 2-phenylacetate
CID 166531466
[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-(1-hydroxyethoxy)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 170201372
[(2R,3R,4R,5S)-5-methyl-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-(2-methylpropanoyloxy)-2-(propan-2-yloxycarbonyloxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 170197119
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-3-propanoyloxyoxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 170056044
[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyl-3-propanoyloxyoxolan-2-yl]methyl propanoate
CID 167258638
[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
CID 170194596
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-methyl-2-(2-methylpropanoyloxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 170055990
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (2S)-2-phenylpropanoate
CID 168915206
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate
CID 169042946
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate
CID 170200927

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate (CID 167081646) is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate?
The InChIKey is KJORLPNGSRBTTG-IIVZCXTMSA-N. The full InChI is InChI=1S/C18H22N4O7/c1-9(23)26-7-13-15(27-10(2)24)16(28-11(3)25)18(4,29-13)14-6-5-12-17(19)20-8-21-22(12)14/h5-6,8,13,15-16H,7H2,1-4H3,(H2,19,20,21)/t13-,15-,16-,18+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate has a molecular weight of 406.40 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 167081646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).