[(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate

C23H29ClN4O10S — CID 127256518

IUPAC[(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate
SMILESCCS[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C23H29ClN4O10S/c1-7-39-23(28-10-27-17-21(24)25-9-26-22(17)28)20(38-15(6)33)19(37-14(5)32)18(36-13(4)31)16(35-12(3)30)8-34-11(2)29/h9-10,16,18-20,23H,7-8H2,1-6H3/t16-,18-,19+,20-,23+/m1/s1
InChIKeyFGQYLRHJNNSISP-GBHDBEGYSA-N
MW589.02 g/mol
LogP2.02
Rot. Bonds13

About [(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate

[(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate (PubChem CID 127256518) has the molecular formula C23H29ClN4O10S and a molecular weight of 589.02 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate
PubChem CID127256518
Molecular FormulaC23H29ClN4O10S
Molecular Weight589.02 g/mol
Exact Mass588.13
IUPAC Name[(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate
SMILESCCS[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)n1cnc2c(Cl)ncnc21
InChIInChI=1S/C23H29ClN4O10S/c1-7-39-23(28-10-27-17-21(24)25-9-26-22(17)28)20(38-15(6)33)19(37-14(5)32)18(36-13(4)31)16(35-12(3)30)8-34-11(2)29/h9-10,16,18-20,23H,7-8H2,1-6H3/t16-,18-,19+,20-,23+/m1/s1
InChIKeyFGQYLRHJNNSISP-GBHDBEGYSA-N
XLogP2.02
TPSA175.10 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.02
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate with MolForge

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Related Compounds

[(2S,3R,4R,5S,6R)-2,3,4,5-tetraacetyloxy-6-ethoxy-6-ethylsulfanylhexyl] acetate
CID 42554903
2-[(6-chloropurin-9-yl)methylsulfanyl]ethyl acetate
CID 12899590
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-5-(1H-1,2,4-triazol-5-yl)pentyl] acetate
CID 11407737
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
ditert-butyl 2-[2-(6-chloropurin-9-yl)but-3-enyl]propanedioate
CID 141386995
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
1-(6-chloropurin-9-yl)ethanone
CID 14642058
(2R)-2-[1-(6-chloropurin-9-yl)ethoxy]-4-fluorobutane-1,3-diol
CID 89211723
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-5-(1-ethyl-5-methyl-1,2,4-triazol-3-yl)pentyl] acetate
CID 16750841

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate (CID 127256518) is [(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate is CCS[C@@H]([C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)n1cnc2c(Cl)ncnc21.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate?
The InChIKey is FGQYLRHJNNSISP-GBHDBEGYSA-N. The full InChI is InChI=1S/C23H29ClN4O10S/c1-7-39-23(28-10-27-17-21(24)25-9-26-22(17)28)20(38-15(6)33)19(37-14(5)32)18(36-13(4)31)16(35-12(3)30)8-34-11(2)29/h9-10,16,18-20,23H,7-8H2,1-6H3/t16-,18-,19+,20-,23+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate?
[(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate has a molecular weight of 589.02 g/mol, XLogP of 2.02, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-2,3,4,5-tetraacetyloxy-6-(6-chloropurin-9-yl)-6-ethylsulfanylhexyl] acetate is sourced from PubChem (CID 127256518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).