[(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate

C14H18N5O5+ — CID 38988675

IUPAC[(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate
SMILESCC(=O)Nc1nc[n+](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,15,16,18,20)/p+1/t11-/m0/s1
InChIKeyRRSZHDSWTSGDPT-NSHDSACASA-O
MW336.33 g/mol
LogP-0.30
Rot. Bonds6

About [(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate

[(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate (PubChem CID 38988675) has the molecular formula C14H18N5O5+ and a molecular weight of 336.33 g/mol. Its IUPAC name is [(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate.

Molecular Properties

Compound Name[(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate
PubChem CID38988675
Molecular FormulaC14H18N5O5+
Molecular Weight336.33 g/mol
Exact Mass336.13
IUPAC Name[(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate
SMILESCC(=O)Nc1nc[n+](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,15,16,18,20)/p+1/t11-/m0/s1
InChIKeyRRSZHDSWTSGDPT-NSHDSACASA-O
XLogP-0.30
TPSA127.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate
CID 135682572
[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate
CID 7308373
[2-acetyloxy-3-(2,4,6-trimethylpyridin-1-ium-1-yl)propyl] acetate
CID 11111678
[(2S,5S)-2,5,6-triacetyloxyhexyl] acetate
CID 91758706
azane;2,3-diacetyloxypropyl acetate;hydrochloride
CID 173356168
3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride
CID 135502812
methyl (2R,4R)-2,4,5-triacetyloxypentanoate
CID 11119804
(2-acetyloxy-3-trimethylsilyloxypropyl) acetate
CID 91709764
2,3-diacetyloxypropyl 2-methylprop-2-enoate
CID 18979747
(2,3-diacetyloxy-3-pyridin-2-ylpropyl) acetate
CID 134835456
[2-acetyloxy-3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl] acetate
CID 11114354
[2-acetyloxy-3-(1,1-diiodoethoxy)propyl] acetate
CID 118586406

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate?
The IUPAC name of [(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate (CID 38988675) is [(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate.
What is the SMILES notation for [(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate?
The canonical SMILES for [(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate is CC(=O)Nc1nc[n+](C[C@@H](COC(C)=O)OC(C)=O)c2nc[nH]c12.
What is the InChIKey of [(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate?
The InChIKey is RRSZHDSWTSGDPT-NSHDSACASA-O. 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,15,16,18,20)/p+1/t11-/m0/s1.
What are the key properties of [(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate?
[(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate has a molecular weight of 336.33 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate is sourced from PubChem (CID 38988675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).