(2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol

C19H22N4O6S — CID 174353386

IUPAC(2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(OCCc4ccc(S(C)(=O)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H22N4O6S/c1-11-15(24)16(25)19(29-11)23-10-22-14-17(23)20-9-21-18(14)28-8-7-12-3-5-13(6-4-12)30(2,26)27/h3-6,9-11,15-16,19,24-25H,7-8H2,1-2H3/t11-,15-,16-,19-/m1/s1
InChIKeyBWYAWUCNZANGRZ-LUTMRVPUSA-N
MW434.47 g/mol
LogP0.49
Rot. Bonds6

About (2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol (PubChem CID 174353386) has the molecular formula C19H22N4O6S and a molecular weight of 434.47 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol
PubChem CID174353386
Molecular FormulaC19H22N4O6S
Molecular Weight434.47 g/mol
Exact Mass434.13
IUPAC Name(2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(OCCc4ccc(S(C)(=O)=O)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C19H22N4O6S/c1-11-15(24)16(25)19(29-11)23-10-22-14-17(23)20-9-21-18(14)28-8-7-12-3-5-13(6-4-12)30(2,26)27/h3-6,9-11,15-16,19,24-25H,7-8H2,1-2H3/t11-,15-,16-,19-/m1/s1
InChIKeyBWYAWUCNZANGRZ-LUTMRVPUSA-N
XLogP0.49
TPSA136.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816535
(2R,3R,4S,5R)-2-[6-[2-[2-(difluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816772
(2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816455
(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
(2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol
CID 171816570
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
2-(hydroxymethyl)-5-(6-propan-2-yloxypurin-9-yl)oxolane-3,4-diol
CID 21149135
[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 51407469
N-[[(3S,4R,5R)-3,4-dihydroxy-5-(6-methoxypurin-9-yl)oxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 167077231
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-[(4-methylsulfonylphenyl)methylsulfanyl]purin-9-yl]cyclopentane-1,2-diol
CID 46888405

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol (CID 174353386) is (2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol is C[C@H]1O[C@@H](n2cnc3c(OCCc4ccc(S(C)(=O)=O)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol?
The InChIKey is BWYAWUCNZANGRZ-LUTMRVPUSA-N. The full InChI is InChI=1S/C19H22N4O6S/c1-11-15(24)16(25)19(29-11)23-10-22-14-17(23)20-9-21-18(14)28-8-7-12-3-5-13(6-4-12)30(2,26)27/h3-6,9-11,15-16,19,24-25H,7-8H2,1-2H3/t11-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol has a molecular weight of 434.47 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 174353386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).