[(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate

C15H18N4O6S — CID 67463136

IUPAC[(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate
SMILESCOC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cnc3ncnc-3c2SC)O1
InChIInChI=1S/C15H18N4O6S/c1-8(20)24-10-4-9(5-23-15(21)22-2)25-13(10)19-7-18-12-11(14(19)26-3)16-6-17-12/h6-7,9-10,13H,4-5H2,1-3H3/t9-,10+,13+/m0/s1
InChIKeyFTSPHXAMQRBZBQ-OPQQBVKSSA-N
MW382.40 g/mol
LogP1.50
Rot. Bonds5

About [(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate

[(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate (PubChem CID 67463136) has the molecular formula C15H18N4O6S and a molecular weight of 382.40 g/mol. Its IUPAC name is [(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate
PubChem CID67463136
Molecular FormulaC15H18N4O6S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Name[(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate
SMILESCOC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cnc3ncnc-3c2SC)O1
InChIInChI=1S/C15H18N4O6S/c1-8(20)24-10-4-9(5-23-15(21)22-2)25-13(10)19-7-18-12-11(14(19)26-3)16-6-17-12/h6-7,9-10,13H,4-5H2,1-3H3/t9-,10+,13+/m0/s1
InChIKeyFTSPHXAMQRBZBQ-OPQQBVKSSA-N
XLogP1.50
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3R,5S)-2-(5-ethyl-2,4-dioxopyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67459679
[(2R,3R,5S)-2-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67463390
[(2R,3R,5S)-2-(2,4-dioxo-5-prop-2-enylpyrimidin-1-yl)-5-(methoxycarbonyloxymethyl)oxolan-3-yl] acetate
CID 67464764
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-chloropurin-1-yl)oxolan-2-yl]methyl acetate
CID 87409908
[(2S,4R,5R)-4-acetyloxy-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67463807
[(2S,4R,5R)-4-acetyloxy-5-[5-ethenyl-4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87408818
(2R,3R,5S)-5-(hydroxymethyl)-2-(6-methoxypurin-1-yl)oxolan-3-ol
CID 67462865
[(4R)-4-acetyloxy-5-[6-(benzylamino)-2-chloropurin-9-yl]oxolan-2-yl]methyl acetate
CID 167153298
[(2S,4R,5R)-4-acetyloxy-5-[5-ethyl-4-[(4-methoxybenzoyl)amino]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 67459763
[(2S,4R,5R)-4-acetyloxy-5-[4-(hydroxyamino)-5-[(E)-2-iodoethenyl]-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 87409193
[(2S,4R,5R)-4-acetyloxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 67461244
[(2R,3R,5R)-2-[6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-5-(propylcarbamothioyloxymethyl)oxolan-3-yl] acetate
CID 173273535

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate (CID 67463136) is [(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate is COC(=O)OC[C@@H]1C[C@@H](OC(C)=O)[C@H](n2cnc3ncnc-3c2SC)O1.
What is the InChIKey of [(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate?
The InChIKey is FTSPHXAMQRBZBQ-OPQQBVKSSA-N. The full InChI is InChI=1S/C15H18N4O6S/c1-8(20)24-10-4-9(5-23-15(21)22-2)25-13(10)19-7-18-12-11(14(19)26-3)16-6-17-12/h6-7,9-10,13H,4-5H2,1-3H3/t9-,10+,13+/m0/s1.
What are the key properties of [(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate?
[(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate has a molecular weight of 382.40 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-5-(methoxycarbonyloxymethyl)-2-(6-methylsulfanylpurin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 67463136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).