[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate

C14H17N5O5 — CID 7308373

IUPAC[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate
SMILESCC(=O)Nc1ncnc2c1ncn2C[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C14H17N5O5/c1-8(20)18-13-12-14(16-6-15-13)19(7-17-12)4-11(24-10(3)22)5-23-9(2)21/h6-7,11H,4-5H2,1-3H3,(H,15,16,18,20)/t11-/m0/s1
InChIKeyXUFDNZXPBXZHHN-NSHDSACASA-N
MW335.32 g/mol
LogP0.28
Rot. Bonds6

About [(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate

[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate (PubChem CID 7308373) has the molecular formula C14H17N5O5 and a molecular weight of 335.32 g/mol. Its IUPAC name is [(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate.

Molecular Properties

Compound Name[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate
PubChem CID7308373
Molecular FormulaC14H17N5O5
Molecular Weight335.32 g/mol
Exact Mass335.12
IUPAC Name[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate
SMILESCC(=O)Nc1ncnc2c1ncn2C[C@@H](COC(C)=O)OC(C)=O
InChIInChI=1S/C14H17N5O5/c1-8(20)18-13-12-14(16-6-15-13)19(7-17-12)4-11(24-10(3)22)5-23-9(2)21/h6-7,11H,4-5H2,1-3H3,(H,15,16,18,20)/t11-/m0/s1
InChIKeyXUFDNZXPBXZHHN-NSHDSACASA-N
XLogP0.28
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[3-acetyloxy-2-[(6-methylsulfanylpurin-9-yl)methoxy]propyl] acetate
CID 67883597
[(2R)-3-(6-acetylimino-7H-purin-3-yl)-2-acetyloxypropyl] acetate
CID 135682572
oxido-[[(2R)-1-[6-(propan-2-yloxycarbonylamino)purin-9-yl]propan-2-yl]oxymethylidene]-(propan-2-yloxycarbonyloxymethoxy)phosphanium
CID 156773787
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
[2-[(6-aminopurin-9-yl)methoxy]-3-methoxycarbonyloxypropyl] methyl carbonate
CID 70449513
N-[9-(2-chloroethyl)purin-6-yl]-2-methylpropanamide
CID 10934447
[[(2S)-1-[6-(bromomethylamino)purin-9-yl]propan-2-yl]oxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 125387216
2-[(6-anilinopurin-9-yl)methoxy]ethyl acetate
CID 102255903
N-[4-[[9-(2-methoxyethyl)purin-6-yl]amino]phenyl]acetamide
CID 155799343
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913
[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate?
The IUPAC name of [(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate (CID 7308373) is [(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate.
What is the SMILES notation for [(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate?
The canonical SMILES for [(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate is CC(=O)Nc1ncnc2c1ncn2C[C@@H](COC(C)=O)OC(C)=O.
What is the InChIKey of [(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate?
The InChIKey is XUFDNZXPBXZHHN-NSHDSACASA-N. The full InChI is InChI=1S/C14H17N5O5/c1-8(20)18-13-12-14(16-6-15-13)19(7-17-12)4-11(24-10(3)22)5-23-9(2)21/h6-7,11H,4-5H2,1-3H3,(H,15,16,18,20)/t11-/m0/s1.
What are the key properties of [(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate?
[(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate has a molecular weight of 335.32 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(6-acetamidopurin-9-yl)-2-acetyloxypropyl] acetate is sourced from PubChem (CID 7308373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).