[4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate

C17H21N5O5S2 — CID 3922245

IUPAC[4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cnc3c(=S)nc[nH]c32)C(OC(C)=O)C1N(C)C(C)=S
InChIInChI=1S/C17H21N5O5S2/c1-8(28)21(4)13-11(5-25-9(2)23)27-17(14(13)26-10(3)24)22-7-20-12-15(22)18-6-19-16(12)29/h6-7,11,13-14,17H,5H2,1-4H3,(H,18,19,29)
InChIKeyILKLSOUSFFKWLF-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.53
Rot. Bonds5

About [4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate

[4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 3922245) has the molecular formula C17H21N5O5S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
PubChem CID3922245
Molecular FormulaC17H21N5O5S2
Molecular Weight439.52 g/mol
Exact Mass439.10
IUPAC Name[4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2cnc3c(=S)nc[nH]c32)C(OC(C)=O)C1N(C)C(C)=S
InChIInChI=1S/C17H21N5O5S2/c1-8(28)21(4)13-11(5-25-9(2)23)27-17(14(13)26-10(3)24)22-7-20-12-15(22)18-6-19-16(12)29/h6-7,11,13-14,17H,5H2,1-4H3,(H,18,19,29)
InChIKeyILKLSOUSFFKWLF-UHFFFAOYSA-N
XLogP1.53
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3,4-diacetyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 3990558
[4-acetyloxy-3-[methyl(nitroso)amino]-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135452371
[(2R,3R,4R,5R)-4-acetyloxy-2-[bis(2-methylphenoxy)phosphoryloxymethyl]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] acetate
CID 131874496
9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-3H-purine-6-thione
CID 4257533
[(4S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 171699525
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl acetate
CID 135467802
9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-6-thione
CID 95162594
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-(cyclohexylamino)-6-sulfanylidene-3H-purin-9-yl]oxolan-2-yl]methyl acetate
CID 11477684
disodium;[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 20765491
[(2S,3R,4R,5S)-3,4-diacetyloxy-5-(6-oxo-1H-purin-7-yl)oxolan-2-yl]methyl acetate
CID 136683516
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-(dimethylamino)-3-methyl-6-oxopurin-9-yl]oxolan-2-yl]methyl acetate
CID 177270370
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)oxolan-2-yl]methyl acetate
CID 54004809

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate (CID 3922245) is [4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate is CC(=O)OCC1OC(n2cnc3c(=S)nc[nH]c32)C(OC(C)=O)C1N(C)C(C)=S.
What is the InChIKey of [4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate?
The InChIKey is ILKLSOUSFFKWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5S2/c1-8(28)21(4)13-11(5-25-9(2)23)27-17(14(13)26-10(3)24)22-7-20-12-15(22)18-6-19-16(12)29/h6-7,11,13-14,17H,5H2,1-4H3,(H,18,19,29).
What are the key properties of [4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate?
[4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 439.52 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 3922245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).