[(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate

C14H17N5O5 — CID 135682572

IUPAC[(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate
SMILESCC(=O)/N=c1\ncn(C[C@H](COC(C)=O)OC(C)=O)c2nc[nH]c12
InChIInChI=1S/C14H17N5O5/c1-8(20)18-13-12-14(16-6-15-12)19(7-17-13)4-11(24-10(3)22)5-23-9(2)21/h6-7,11H,4-5H2,1-3H3,(H,15,16)/b18-13-/t11-/m1/s1
InChIKeyFWLZSJIXJIVOSL-SHTJFRFBSA-N
MW335.32 g/mol
LogP-0.30
Rot. Bonds5

About [(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate

[(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate (PubChem CID 135682572) has the molecular formula C14H17N5O5 and a molecular weight of 335.32 g/mol. Its IUPAC name is [(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate.

Molecular Properties

Compound Name[(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate
PubChem CID135682572
Molecular FormulaC14H17N5O5
Molecular Weight335.32 g/mol
Exact Mass335.12
IUPAC Name[(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate
SMILESCC(=O)/N=c1\ncn(C[C@H](COC(C)=O)OC(C)=O)c2nc[nH]c12
InChIInChI=1S/C14H17N5O5/c1-8(20)18-13-12-14(16-6-15-12)19(7-17-13)4-11(24-10(3)22)5-23-9(2)21/h6-7,11H,4-5H2,1-3H3,(H,15,16)/b18-13-/t11-/m1/s1
InChIKeyFWLZSJIXJIVOSL-SHTJFRFBSA-N
XLogP-0.30
TPSA128.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate
CID 135682580
[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate
CID 7308373
[(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate
CID 38988675
[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077021
[(2R)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077022
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
[(2S)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)butyl] acetate
CID 70894812
4-O-[3-(2-amino-6-oxo-1H-purin-9-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732342
methyl 2-(acetyloxymethyl)-3-(2-aminopurin-9-yl)propanoate
CID 169440387
[2-acetyloxy-3-[3-(2,3-diacetyloxypropyl)-5-(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propyl] acetate
CID 122216559
[1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate
CID 3155816

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate?
The IUPAC name of [(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate (CID 135682572) is [(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate.
What is the SMILES notation for [(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate?
The canonical SMILES for [(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate is CC(=O)/N=c1\ncn(C[C@H](COC(C)=O)OC(C)=O)c2nc[nH]c12.
What is the InChIKey of [(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate?
The InChIKey is FWLZSJIXJIVOSL-SHTJFRFBSA-N. The full InChI is InChI=1S/C14H17N5O5/c1-8(20)18-13-12-14(16-6-15-12)19(7-17-13)4-11(24-10(3)22)5-23-9(2)21/h6-7,11H,4-5H2,1-3H3,(H,15,16)/b18-13-/t11-/m1/s1.
What are the key properties of [(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate?
[(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate has a molecular weight of 335.32 g/mol, XLogP of -0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate is sourced from PubChem (CID 135682572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).