2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide

C17H19N5O5S2 — CID 171816459

IUPAC2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide
SMILESC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4S(N)(=O)=O)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N5O5S2/c1-9-13(23)14(24)17(27-9)22-8-21-12-15(22)19-7-20-16(12)28-6-10-4-2-3-5-11(10)29(18,25)26/h2-5,7-9,13-14,17,23-24H,6H2,1H3,(H2,18,25,26)/t9-,13-,14-,17-/m1/s1
InChIKeyZEXCJFBSQHMPJE-KRQFVHPKSA-N
MW437.50 g/mol
LogP0.41
Rot. Bonds5

About 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide

2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide (PubChem CID 171816459) has the molecular formula C17H19N5O5S2 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide
PubChem CID171816459
Molecular FormulaC17H19N5O5S2
Molecular Weight437.50 g/mol
Exact Mass437.08
IUPAC Name2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide
SMILESC[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4S(N)(=O)=O)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H19N5O5S2/c1-9-13(23)14(24)17(27-9)22-8-21-12-15(22)19-7-20-16(12)28-6-10-4-2-3-5-11(10)29(18,25)26/h2-5,7-9,13-14,17,23-24H,6H2,1H3,(H2,18,25,26)/t9-,13-,14-,17-/m1/s1
InChIKeyZEXCJFBSQHMPJE-KRQFVHPKSA-N
XLogP0.41
TPSA153.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816821
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
(2R,3R,4S,5R)-2-[6-[(2,4-dichlorophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 3009578
(2R,3R,4S,5R)-2-[6-[(3-bromophenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44591190
(2R,3S,4S,5R)-2-(6-aminosulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14503090
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol
CID 131846681
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]oxolane-3,4-diol
CID 24867516
(2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol
CID 174353386
(2R,3S,4R,5R)-2-ethyl-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 170220632
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol
CID 7076679

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide?
The IUPAC name of 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide (CID 171816459) is 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide.
What is the SMILES notation for 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide?
The canonical SMILES for 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide is C[C@H]1O[C@@H](n2cnc3c(SCc4ccccc4S(N)(=O)=O)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide?
The InChIKey is ZEXCJFBSQHMPJE-KRQFVHPKSA-N. The full InChI is InChI=1S/C17H19N5O5S2/c1-9-13(23)14(24)17(27-9)22-8-21-12-15(22)19-7-20-16(12)28-6-10-4-2-3-5-11(10)29(18,25)26/h2-5,7-9,13-14,17,23-24H,6H2,1H3,(H2,18,25,26)/t9-,13-,14-,17-/m1/s1.
What are the key properties of 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide?
2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide has a molecular weight of 437.50 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide is sourced from PubChem (CID 171816459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).