[(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

C21H24N4O5 — CID 168915206

IUPAC[(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
SMILESC[C@H](C(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H24N4O5/c1-12(13-6-4-3-5-7-13)20(28)29-10-15-17(26)18(27)21(2,30-15)16-9-8-14-19(22)23-11-24-25(14)16/h3-9,11-12,15,17-18,26-27H,10H2,1-2H3,(H2,22,23,24)/t12-,15+,17+,18+,21-/m0/s1
InChIKeyQVEFESVKCSMIGU-KOHYREPUSA-N
MW412.45 g/mol
LogP0.99
Rot. Bonds5

About [(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

[(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 (PubChem CID 168915206) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID168915206
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name[(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
SMILESC[C@H](C(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)c1ccccc1
InChIInChI=1S/C21H24N4O5/c1-12(13-6-4-3-5-7-13)20(28)29-10-15-17(26)18(27)21(2,30-15)16-9-8-14-19(22)23-11-24-25(14)16/h3-9,11-12,15,17-18,26-27H,10H2,1-2H3,(H2,22,23,24)/t12-,15+,17+,18+,21-/m0/s1
InChIKeyQVEFESVKCSMIGU-KOHYREPUSA-N
XLogP0.99
TPSA132.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134443521
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl 2-(4,4-difluorocyclohexyl)acetate
CID 170056841
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-oxophosphanium
CID 174116980
propan-2-yl 2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 126692942
cyclopentyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126693017
[(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 [(2R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] carbonate
CID 170200927
[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxy-4-methyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
CID 169174127
ethyl 2-[[[(3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]-2-methylpropanoate
CID 138525641
[(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
methyl (2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166913949

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)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (2S)-2-phenylpropanoate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@H](C(=O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is QVEFESVKCSMIGU-KOHYREPUSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-12(13-6-4-3-5-7-13)20(28)29-10-15-17(26)18(27)21(2,30-15)16-9-8-14-19(22)23-11-24-25(14)16/h3-9,11-12,15,17-18,26-27H,10H2,1-2H3,(H2,22,23,24)/t12-,15+,17+,18+,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 412.45 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl (2S)-2-phenylpropanoate is sourced from PubChem (CID 168915206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).