[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate

C25H27N5O6 — CID 166530751

IUPAC[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate
SMILESCCCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C25H27N5O6/c1-2-3-9-20(31)29-24-17-10-11-19(30(17)28-15-27-24)25(14-26)23(34)22(33)18(36-25)13-35-21(32)12-16-7-5-4-6-8-16/h4-8,10-11,15,18,22-23,33-34H,2-3,9,12-13H2,1H3,(H,27,28,29,31)/t18-,22-,23-,25+/m1/s1
InChIKeyYFADJVSRDLIDPH-RXFVGMGFSA-N
MW493.52 g/mol
LogP1.48
Rot. Bonds9

About [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate

[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate (PubChem CID 166530751) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate
PubChem CID166530751
Molecular FormulaC25H27N5O6
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate
SMILESCCCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C25H27N5O6/c1-2-3-9-20(31)29-24-17-10-11-19(30(17)28-15-27-24)25(14-26)23(34)22(33)18(36-25)13-35-21(32)12-16-7-5-4-6-8-16/h4-8,10-11,15,18,22-23,33-34H,2-3,9,12-13H2,1H3,(H,27,28,29,31)/t18-,22-,23-,25+/m1/s1
InChIKeyYFADJVSRDLIDPH-RXFVGMGFSA-N
XLogP1.48
TPSA159.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate?
The IUPAC name of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate (CID 166530751) is [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate is CCCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)Cc4ccccc4)[C@@H](O)[C@H]3O)ccc12.
What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate?
The InChIKey is YFADJVSRDLIDPH-RXFVGMGFSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-2-3-9-20(31)29-24-17-10-11-19(30(17)28-15-27-24)25(14-26)23(34)22(33)18(36-25)13-35-21(32)12-16-7-5-4-6-8-16/h4-8,10-11,15,18,22-23,33-34H,2-3,9,12-13H2,1H3,(H,27,28,29,31)/t18-,22-,23-,25+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate?
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate has a molecular weight of 493.52 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 166530751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).