methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate

C12H15N5O4 — CID 169440387

IUPACmethyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate
SMILESCOC(=O)C(COC(C)=O)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C12H15N5O4/c1-7(18)21-5-8(11(19)20-2)4-17-6-15-9-3-14-12(13)16-10(9)17/h3,6,8H,4-5H2,1-2H3,(H2,13,14,16)
InChIKeyAQZRGZBMDRQQQY-UHFFFAOYSA-N
MW293.28 g/mol
LogP-0.24
Rot. Bonds5

About methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate

methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate (PubChem CID 169440387) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate
PubChem CID169440387
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Namemethyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate
SMILESCOC(=O)C(COC(C)=O)Cn1cnc2cnc(N)nc21
InChIInChI=1S/C12H15N5O4/c1-7(18)21-5-8(11(19)20-2)4-17-6-15-9-3-14-12(13)16-10(9)17/h3,6,8H,4-5H2,1-2H3,(H2,13,14,16)
InChIKeyAQZRGZBMDRQQQY-UHFFFAOYSA-N
XLogP-0.24
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(2-aminopurin-9-yl)-2-(hydroxymethyl)butyl] acetate
CID 10039252
[(2R)-2-[(2-aminopurin-9-yl)methyl]-4-hydroxybutyl] (2S)-2-amino-3-methylpentanoate
CID 66776165
3-[(2-aminopurin-9-yl)methoxy]propyl 2-acetyloxyacetate
CID 70488393
9-propylpurin-2-amine
CID 58755499
2-(2-aminopurin-9-yl)ethanol;ethane
CID 142975458
triethyl 3-(2-aminopurin-9-yl)propane-1,1,1-tricarboxylate
CID 15277619
[(3R)-3-[(2-aminopurin-9-yl)methyl]-4-butanoyloxybutyl] (2S)-2-amino-3-methylbutanoate
CID 54018257
[1-[(2-aminopurin-9-yl)methyl]-2-(2-methylpropoxycarbonyloxymethyl)cyclopropyl]methyl 2-methylpropyl carbonate
CID 69261107
[3-[(2-aminopurin-9-yl)methyl]-4-hexanoyloxybutyl] (2S,3S)-2-amino-3-methylpentanoate
CID 66776326
[(3R)-3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octanoate
CID 54426242
[3-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]-4-(2-aminopurin-9-yl)butyl] octadecanoate
CID 66775381
9-[2-(methoxyphosphanylmethoxy)ethyl]purin-2-amine
CID 143852222

Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate?
The IUPAC name of methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate (CID 169440387) is methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate?
The canonical SMILES for methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate is COC(=O)C(COC(C)=O)Cn1cnc2cnc(N)nc21.
What is the InChIKey of methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate?
The InChIKey is AQZRGZBMDRQQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-7(18)21-5-8(11(19)20-2)4-17-6-15-9-3-14-12(13)16-10(9)17/h3,6,8H,4-5H2,1-2H3,(H2,13,14,16).
What are the key properties of methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate?
methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate has a molecular weight of 293.28 g/mol, XLogP of -0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate is sourced from PubChem (CID 169440387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).