(2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol

C12H17N5O3S — CID 163539936

IUPAC(2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol
SMILESCSCCC1(O)CO[C@@H](n2cnc3c(N)ncnc32)[C@H]1O
InChIInChI=1S/C12H17N5O3S/c1-21-3-2-12(19)4-20-11(8(12)18)17-6-16-7-9(13)14-5-15-10(7)17/h5-6,8,11,18-19H,2-4H2,1H3,(H2,13,14,15)/t8-,11-,12?/m1/s1
InChIKeyFAGAHJNJDHCKLF-LYFNNULSSA-N
MW311.37 g/mol
LogP-0.22
Rot. Bonds4

About (2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol

(2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol (PubChem CID 163539936) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is (2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol
PubChem CID163539936
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name(2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol
SMILESCSCCC1(O)CO[C@@H](n2cnc3c(N)ncnc32)[C@H]1O
InChIInChI=1S/C12H17N5O3S/c1-21-3-2-12(19)4-20-11(8(12)18)17-6-16-7-9(13)14-5-15-10(7)17/h5-6,8,11,18-19H,2-4H2,1H3,(H2,13,14,15)/t8-,11-,12?/m1/s1
InChIKeyFAGAHJNJDHCKLF-LYFNNULSSA-N
XLogP-0.22
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolan-3-ol
CID 91227656
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 3009858
[(1R,3R,4R)-3-(6-aminopurin-9-yl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methyl-oxophosphanium
CID 160733149
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 68666389
6-(6-aminopurin-9-yl)-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-ol
CID 142072673
(1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol
CID 155408927
[(1S,3R)-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 162781865
(2R,3S,4R)-5-(6-aminopurin-9-yl)-2-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-2-methyloxolane-3,4-diol
CID 160504953
(1S,4S)-4-(6-aminopurin-9-yl)-2-(hydroxymethyl)cyclopent-2-en-1-ol
CID 506144
(1R,2S,4R,5S)-4-(6-aminopurin-9-yl)-1-(hydroxymethyl)-3-methylbicyclo[3.1.0]hexane-2,3-diol
CID 59157757

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol (CID 163539936) is (2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol is CSCCC1(O)CO[C@@H](n2cnc3c(N)ncnc32)[C@H]1O.
What is the InChIKey of (2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol?
The InChIKey is FAGAHJNJDHCKLF-LYFNNULSSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-21-3-2-12(19)4-20-11(8(12)18)17-6-16-7-9(13)14-5-15-10(7)17/h5-6,8,11,18-19H,2-4H2,1H3,(H2,13,14,15)/t8-,11-,12?/m1/s1.
What are the key properties of (2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol?
(2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol has a molecular weight of 311.37 g/mol, XLogP of -0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(6-aminopurin-9-yl)-4-(2-methylsulfanylethyl)oxolane-3,4-diol is sourced from PubChem (CID 163539936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).