[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate

C21H35N7O6 — CID 135704742

IUPAC[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
SMILESCCC(N)(CC)C(=O)OCC(COC(=O)C(N)(CC)CC)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H35N7O6/c1-5-20(23,6-2)17(30)32-9-13(10-33-18(31)21(24,7-3)8-4)34-12-28-11-25-14-15(28)26-19(22)27-16(14)29/h11,13H,5-10,12,23-24H2,1-4H3,(H3,22,26,27,29)
InChIKeyNXXUSMMBSPTLHM-UHFFFAOYSA-N
MW481.55 g/mol
LogP0.17
Rot. Bonds13

About [3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate

[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate (PubChem CID 135704742) has the molecular formula C21H35N7O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is [3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate.

Molecular Properties

Compound Name[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
PubChem CID135704742
Molecular FormulaC21H35N7O6
Molecular Weight481.55 g/mol
Exact Mass481.26
IUPAC Name[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate
SMILESCCC(N)(CC)C(=O)OCC(COC(=O)C(N)(CC)CC)OCn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C21H35N7O6/c1-5-20(23,6-2)17(30)32-9-13(10-33-18(31)21(24,7-3)8-4)34-12-28-11-25-14-15(28)26-19(22)27-16(14)29/h11,13H,5-10,12,23-24H2,1-4H3,(H3,22,26,27,29)
InChIKeyNXXUSMMBSPTLHM-UHFFFAOYSA-N
XLogP0.17
TPSA203.46 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] (2S)-2-amino-3-methylbutanoate
CID 135465377
[3-[(2S)-2-amino-3-methylbutanoyl]oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-3-methylbutanoate
CID 163202802
2-amino-9-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
CID 135398740
[(2S)-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] (2R)-2-amino-3-methylbutanoate
CID 135543634
2-amino-9-(1-hydroxyhexan-2-yloxymethyl)-1H-purin-6-one
CID 135749844
2-amino-9-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]oxymethyl]-1H-purin-6-one
CID 135480731
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclobutane-1-carboxylate
CID 139679517
2-amino-9-[[(2R)-4-diethoxyphosphoryl-1-hydroxybutan-2-yl]oxymethyl]-1H-purin-6-one
CID 135531228
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] 1-aminocyclodecane-1-carboxylate
CID 139679509
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(2,2-dimethylpropanoyloxymethyl)butyl] 2,2-dimethylpropanoate
CID 135986991
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
2-amino-9-ethyl-1H-purin-6-one
CID 135415584

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate?
The IUPAC name of [3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate (CID 135704742) is [3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate.
What is the SMILES notation for [3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate?
The canonical SMILES for [3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate is CCC(N)(CC)C(=O)OCC(COC(=O)C(N)(CC)CC)OCn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate?
The InChIKey is NXXUSMMBSPTLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O6/c1-5-20(23,6-2)17(30)32-9-13(10-33-18(31)21(24,7-3)8-4)34-12-28-11-25-14-15(28)26-19(22)27-16(14)29/h11,13H,5-10,12,23-24H2,1-4H3,(H3,22,26,27,29).
What are the key properties of [3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate?
[3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate has a molecular weight of 481.55 g/mol, XLogP of 0.17, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-ethylbutanoyl)oxy-2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]propyl] 2-amino-2-ethylbutanoate is sourced from PubChem (CID 135704742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).