8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid

C24H36N4O9 — CID 170230618

IUPAC8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid
SMILESCCO[C@H](COC(=O)OC(C)C)[C@@H](OC(=O)CCCCCCC(=O)O)[C@@H](O)c1ccc2c(N)ncnn12
InChIInChI=1S/C24H36N4O9/c1-4-34-18(13-35-24(33)36-15(2)3)22(37-20(31)10-8-6-5-7-9-19(29)30)21(32)16-11-12-17-23(25)26-14-27-28(16)17/h11-12,14-15,18,21-22,32H,4-10,13H2,1-3H3,(H,29,30)(H2,25,26,27)/t18-,21+,22-/m1/s1
InChIKeyKRGVNMIOHBZZNI-BVYCBKJFSA-N
MW524.57 g/mol
LogP2.65
Rot. Bonds16

About 8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid

8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid (PubChem CID 170230618) has the molecular formula C24H36N4O9 and a molecular weight of 524.57 g/mol. Its IUPAC name is 8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid
PubChem CID170230618
Molecular FormulaC24H36N4O9
Molecular Weight524.57 g/mol
Exact Mass524.25
IUPAC Name8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid
SMILESCCO[C@H](COC(=O)OC(C)C)[C@@H](OC(=O)CCCCCCC(=O)O)[C@@H](O)c1ccc2c(N)ncnn12
InChIInChI=1S/C24H36N4O9/c1-4-34-18(13-35-24(33)36-15(2)3)22(37-20(31)10-8-6-5-7-9-19(29)30)21(32)16-11-12-17-23(25)26-14-27-28(16)17/h11-12,14-15,18,21-22,32H,4-10,13H2,1-3H3,(H,29,30)(H2,25,26,27)/t18-,21+,22-/m1/s1
InChIKeyKRGVNMIOHBZZNI-BVYCBKJFSA-N
XLogP2.65
TPSA184.80 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid with MolForge

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Related Compounds

[(1S,2S)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methoxy-1,4-bis(propan-2-yloxycarbonyloxy)butan-2-yl] propan-2-yl carbonate
CID 176922661
1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)ethanol
CID 90397339
10-oxo-10-propan-2-yloxydecanoic acid
CID 10131064
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] azetidin-3-yl carbonate;ethane;formonitrile;pentanedioic acid
CID 172567764
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate
CID 169174457
[[1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxybutan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 140966220
7-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxycarbonyloxy]heptanoic acid
CID 170228106
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] butanoate;chloromethane
CID 169174496
3-[(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-hydroxymethyl]pyrrolidine-1-carboxylic acid
CID 123228089
[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate
CID 54334095
magnesium;dipropan-2-yl carbonate;hydride;tetradecanoic acid
CID 174552156

Frequently Asked Questions

What is the IUPAC name of 8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid?
The IUPAC name of 8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid (CID 170230618) is 8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid.
What is the SMILES notation for 8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid?
The canonical SMILES for 8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid is CCO[C@H](COC(=O)OC(C)C)[C@@H](OC(=O)CCCCCCC(=O)O)[C@@H](O)c1ccc2c(N)ncnn12.
What is the InChIKey of 8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid?
The InChIKey is KRGVNMIOHBZZNI-BVYCBKJFSA-N. The full InChI is InChI=1S/C24H36N4O9/c1-4-34-18(13-35-24(33)36-15(2)3)22(37-20(31)10-8-6-5-7-9-19(29)30)21(32)16-11-12-17-23(25)26-14-27-28(16)17/h11-12,14-15,18,21-22,32H,4-10,13H2,1-3H3,(H,29,30)(H2,25,26,27)/t18-,21+,22-/m1/s1.
What are the key properties of 8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid?
8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid has a molecular weight of 524.57 g/mol, XLogP of 2.65, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S,2S,3R)-1-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethoxy-1-hydroxy-4-propan-2-yloxycarbonyloxybutan-2-yl]oxy-8-oxooctanoic acid is sourced from PubChem (CID 170230618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).