[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate

C18H23N5O6 — CID 169174973

IUPAC[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate
SMILESCC[C@H](C)COC(=O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H23N5O6/c1-3-10(2)6-27-17(26)28-8-18(7-19)15(25)13(24)14(29-18)11-4-5-12-16(20)21-9-22-23(11)12/h4-5,9-10,13-15,24-25H,3,6,8H2,1-2H3,(H2,20,21,22)/t10-,13-,14-,15-,18+/m0/s1
InChIKeyMZIRABJTEAXSMY-YFKXNMLDSA-N
MW405.41 g/mol
LogP0.57
Rot. Bonds6

About [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate (PubChem CID 169174973) has the molecular formula C18H23N5O6 and a molecular weight of 405.41 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate
PubChem CID169174973
Molecular FormulaC18H23N5O6
Molecular Weight405.41 g/mol
Exact Mass405.16
IUPAC Name[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate
SMILESCC[C@H](C)COC(=O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H23N5O6/c1-3-10(2)6-27-17(26)28-8-18(7-19)15(25)13(24)14(29-18)11-4-5-12-16(20)21-9-22-23(11)12/h4-5,9-10,13-15,24-25H,3,6,8H2,1-2H3,(H2,20,21,22)/t10-,13-,14-,15-,18+/m0/s1
InChIKeyMZIRABJTEAXSMY-YFKXNMLDSA-N
XLogP0.57
TPSA165.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.41
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate with MolForge

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Related Compounds

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-butan-2-yl] carbonate
CID 170399506
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl pentan-3-yl carbonate
CID 169175035
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl hexyl carbonate
CID 169174995
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3,3-dimethylbutyl carbonate
CID 169175020
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl cyclopentyl carbonate
CID 169174993
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-methylcyclobutane-1-carboxylate
CID 169174651
2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate
CID 170217659
[(2R,3S,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-methyl-3-tetradecoxypropyl] hydrogen phosphate
CID 167477468
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl ethyl carbonate
CID 169175001
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl methyl carbonate
CID 169175005
(2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 166731669
pentan-3-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 166731663

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate?
The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate (CID 169174973) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate?
The canonical SMILES for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate is CC[C@H](C)COC(=O)OC[C@@]1(C#N)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate?
The InChIKey is MZIRABJTEAXSMY-YFKXNMLDSA-N. The full InChI is InChI=1S/C18H23N5O6/c1-3-10(2)6-27-17(26)28-8-18(7-19)15(25)13(24)14(29-18)11-4-5-12-16(20)21-9-22-23(11)12/h4-5,9-10,13-15,24-25H,3,6,8H2,1-2H3,(H2,20,21,22)/t10-,13-,14-,15-,18+/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate?
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate has a molecular weight of 405.41 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate is sourced from PubChem (CID 169174973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).