2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C30H43N6O8P — CID 145074482

IUPAC2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](NC)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1
InChIInChI=1S/C30H43N6O8P/c1-7-20(8-2)16-39-28(37)19(3)35-45(38,44-21-12-10-9-11-13-21)40-17-23-25-26(43-29(4,5)42-25)30(32-6,41-23)24-15-14-22-27(31)33-18-34-36(22)24/h9-15,18-20,23,25-26,32H,7-8,16-17H2,1-6H3,(H,35,38)(H2,31,33,34)/t19-,23+,25+,26+,30-,45-/m0/s1
InChIKeyXTXYBQYSPJJMQJ-JURYWZNGSA-N
MW646.68 g/mol
LogP3.76
Rot. Bonds14

About 2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 145074482) has the molecular formula C30H43N6O8P and a molecular weight of 646.68 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID145074482
Molecular FormulaC30H43N6O8P
Molecular Weight646.68 g/mol
Exact Mass646.29
IUPAC Name2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](NC)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1
InChIInChI=1S/C30H43N6O8P/c1-7-20(8-2)16-39-28(37)19(3)35-45(38,44-21-12-10-9-11-13-21)40-17-23-25-26(43-29(4,5)42-25)30(32-6,41-23)24-15-14-22-27(31)33-18-34-36(22)24/h9-15,18-20,23,25-26,32H,7-8,16-17H2,1-6H3,(H,35,38)(H2,31,33,34)/t19-,23+,25+,26+,30-,45-/m0/s1
InChIKeyXTXYBQYSPJJMQJ-JURYWZNGSA-N
XLogP3.76
TPSA169.79 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.68
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121304016
2-[[[(3aR,4R,6R,6aR)-4-(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-6-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 166732206
7-[(3aR,4S,6R,6aR)-6-[[[[(1S)-1-[3-(2-ethylbutoxy)oxiran-2-yl]ethyl]amino]-phenoxyphosphoryl]oxymethyl]-2,2-dimethyl-4-(methylideneamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 126719065
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 167342601
2-ethylbutyl (2S)-2-[[[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 145387905
2-ethylbutyl (2S)-2-[[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-2-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 156804294
propyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(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-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 167342705
4-[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl]oxy-4-oxobutanoic acid
CID 168915079
2-ethylbutyl (2S)-2-[[[(2R,3R,4R,5R)-4-[(2R)-2-amino-2-phenylacetyl]oxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 168915123
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
2-ethylbutyl (2S)-2-[[[(2S,5S,6R,7S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6,7-dihydroxy-5-methyl-4-oxaspiro[2.4]heptan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 145387903
hexyl (2S)-2-[[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methyliminomethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(4-tert-butylphenoxy)phosphoryl]amino]propanoate
CID 166914203

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of 2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 145074482) is 2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](NC)(c2ccc3c(N)ncnn23)[C@@H]2OC(C)(C)O[C@@H]21)Oc1ccccc1.
What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is XTXYBQYSPJJMQJ-JURYWZNGSA-N. The full InChI is InChI=1S/C30H43N6O8P/c1-7-20(8-2)16-39-28(37)19(3)35-45(38,44-21-12-10-9-11-13-21)40-17-23-25-26(43-29(4,5)42-25)30(32-6,41-23)24-15-14-22-27(31)33-18-34-36(22)24/h9-15,18-20,23,25-26,32H,7-8,16-17H2,1-6H3,(H,35,38)(H2,31,33,34)/t19-,23+,25+,26+,30-,45-/m0/s1.
What are the key properties of 2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 646.68 g/mol, XLogP of 3.76, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbutyl (2S)-2-[[[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-4-(methylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 145074482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).