[(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

C19H23N5O7S — CID 166530733

IUPAC[(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
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)OC(COC(=O)CC2CCS(=O)(=O)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N5O7S/c20-9-19(14-2-1-12-18(21)22-10-23-24(12)14)17(27)16(26)13(31-19)8-30-15(25)7-11-3-5-32(28,29)6-4-11/h1-2,10-11,13,16-17,26-27H,3-8H2,(H2,21,22,23)/t13?,16-,17-,19+/m1/s1
InChIKeyMPJNJDIGUSCXAR-TVYZGECOSA-N
MW465.49 g/mol
LogP-1.09
Rot. Bonds5

About [(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

[(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 (PubChem CID 166530733) has the molecular formula C19H23N5O7S and a molecular weight of 465.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166530733
Molecular FormulaC19H23N5O7S
Molecular Weight465.49 g/mol
Exact Mass465.13
IUPAC Name[(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
SMILESN#C[C@@]1(c2ccc3c(N)ncnn23)OC(COC(=O)CC2CCS(=O)(=O)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H23N5O7S/c20-9-19(14-2-1-12-18(21)22-10-23-24(12)14)17(27)16(26)13(31-19)8-30-15(25)7-11-3-5-32(28,29)6-4-11/h1-2,10-11,13,16-17,26-27H,3-8H2,(H2,21,22,23)/t13?,16-,17-,19+/m1/s1
InChIKeyMPJNJDIGUSCXAR-TVYZGECOSA-N
XLogP-1.09
TPSA190.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.49
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze [(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 with MolForge

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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 2-(3-aminocyclopentyl)acetate
CID 171753894
[(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,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
[(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 (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 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 (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) carbonate
CID 177255097
[(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)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate
CID 170056944
[(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,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate
CID 174107790
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is N#C[C@@]1(c2ccc3c(N)ncnn23)OC(COC(=O)CC2CCS(=O)(=O)CC2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(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?
The InChIKey is MPJNJDIGUSCXAR-TVYZGECOSA-N. The full InChI is InChI=1S/C19H23N5O7S/c20-9-19(14-2-1-12-18(21)22-10-23-24(12)14)17(27)16(26)13(31-19)8-30-15(25)7-11-3-5-32(28,29)6-4-11/h1-2,10-11,13,16-17,26-27H,3-8H2,(H2,21,22,23)/t13?,16-,17-,19+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 465.49 g/mol, XLogP of -1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166530733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).