[(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate

C17H21N5O5 — CID 176521782

IUPAC[(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate
SMILES[H]/N=c1\nc[nH]n2c([C@]3(C#N)O[C@H](CO)[C@@H](OC(=O)C(C)(C)C)[C@H]3O)cc([2H])c12
InChIInChI=1S/C17H21N5O5/c1-16(2,3)15(25)26-12-10(6-23)27-17(7-18,13(12)24)11-5-4-9-14(19)20-8-21-22(9)11/h4-5,8,10,12-13,23-24H,6H2,1-3H3,(H2,19,20,21)/t10-,12-,13-,17+/m1/s1/i4D
InChIKeyBCYCCRWSXNDNIJ-AOSQIPIXSA-N
MW376.39 g/mol
LogP-0.43
Rot. Bonds3

About [(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate

[(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate (PubChem CID 176521782) has the molecular formula C17H21N5O5 and a molecular weight of 376.39 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate
PubChem CID176521782
Molecular FormulaC17H21N5O5
Molecular Weight376.39 g/mol
Exact Mass376.16
IUPAC Name[(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate
SMILES[H]/N=c1\nc[nH]n2c([C@]3(C#N)O[C@H](CO)[C@@H](OC(=O)C(C)(C)C)[C@H]3O)cc([2H])c12
InChIInChI=1S/C17H21N5O5/c1-16(2,3)15(25)26-12-10(6-23)27-17(7-18,13(12)24)11-5-4-9-14(19)20-8-21-22(9)11/h4-5,8,10,12-13,23-24H,6H2,1-3H3,(H2,19,20,21)/t10-,12-,13-,17+/m1/s1/i4D
InChIKeyBCYCCRWSXNDNIJ-AOSQIPIXSA-N
XLogP-0.43
TPSA156.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2-cyano-2-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 176521778
(3aR,4R,6R,6aR)-4-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-hexyl-6-(hydroxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
CID 176546549
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
CID 171441600
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 171807893
(2R,3S,4R,5S)-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)-2-isocyanooxolane-3,4-diol
CID 176521789
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 167257744
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 167257905
CID 174087116
CID 174087116
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-2-(hydroxymethyl)-5-[4-[[hydroxy(phenyl)methyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] 3-methylbutanoate
CID 167257932
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 166530735
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate
CID 167258814
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3,3-trimethylbutanoate
CID 170054997

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate (CID 176521782) is [(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate is [H]/N=c1\nc[nH]n2c([C@]3(C#N)O[C@H](CO)[C@@H](OC(=O)C(C)(C)C)[C@H]3O)cc([2H])c12.
What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is BCYCCRWSXNDNIJ-AOSQIPIXSA-N. The full InChI is InChI=1S/C17H21N5O5/c1-16(2,3)15(25)26-12-10(6-23)27-17(7-18,13(12)24)11-5-4-9-14(19)20-8-21-22(9)11/h4-5,8,10,12-13,23-24H,6H2,1-3H3,(H2,19,20,21)/t10-,12-,13-,17+/m1/s1/i4D.
What are the key properties of [(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate?
[(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 376.39 g/mol, XLogP of -0.43, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-cyano-5-(5-deuterio-4-imino-1H-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 176521782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).