(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol

C17H19N5O6S — CID 133109058

IUPAC(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol
SMILESCc1ccc(S(=O)(=O)C(O)[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H19N5O6S/c1-8-2-4-9(5-3-8)29(26,27)17(25)13-11(23)12(24)16(28-13)22-7-21-10-14(18)19-6-20-15(10)22/h2-7,11-13,16-17,23-25H,1H3,(H2,18,19,20)/t11-,12+,13-,16+,17?/m1/s1
InChIKeyWPXQVADJANHFII-FNUGNMCXSA-N
MW421.44 g/mol
LogP-0.87
Rot. Bonds4

About (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol

(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol (PubChem CID 133109058) has the molecular formula C17H19N5O6S and a molecular weight of 421.44 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol
PubChem CID133109058
Molecular FormulaC17H19N5O6S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol
SMILESCc1ccc(S(=O)(=O)C(O)[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H19N5O6S/c1-8-2-4-9(5-3-8)29(26,27)17(25)13-11(23)12(24)16(28-13)22-7-21-10-14(18)19-6-20-15(10)22/h2-7,11-13,16-17,23-25H,1H3,(H2,18,19,20)/t11-,12+,13-,16+,17?/m1/s1
InChIKeyWPXQVADJANHFII-FNUGNMCXSA-N
XLogP-0.87
TPSA173.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(1S)-1-hydroxyethyl]oxolane-3,4-diol
CID 15612716
(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol
CID 11742821
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 51360201
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(methylselanyl)methyl]oxolane-3,4-diol
CID 90424594
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[bis(methylsulfanyl)methyl]oxolane-3,4-diol
CID 23253577
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-sulfanylpropyl)oxolane-3,4-diol
CID 54190957
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid
CID 73321362
(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methyl-(4-methylphenyl)sulfonyloxy-λ4-sulfanyl]butanoic acid
CID 140761208
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;4-methylbenzenesulfonic acid;sulfuric acid
CID 10258921
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[hydroxy(2-hydroxyethylsulfanyl)methyl]oxolane-3,4-diol
CID 102317448

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol (CID 133109058) is (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol is Cc1ccc(S(=O)(=O)C(O)[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol?
The InChIKey is WPXQVADJANHFII-FNUGNMCXSA-N. The full InChI is InChI=1S/C17H19N5O6S/c1-8-2-4-9(5-3-8)29(26,27)17(25)13-11(23)12(24)16(28-13)22-7-21-10-14(18)19-6-20-15(10)22/h2-7,11-13,16-17,23-25H,1H3,(H2,18,19,20)/t11-,12+,13-,16+,17?/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol?
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol has a molecular weight of 421.44 g/mol, XLogP of -0.87, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol is sourced from PubChem (CID 133109058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).