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

C18H21N5O5S — CID 11742821

IUPAC(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol
SMILESCc1ccc(S(=O)(=O)CC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H21N5O5S/c1-10-2-4-11(5-3-10)29(26,27)7-6-12-14(24)15(25)18(28-12)23-9-22-13-16(19)20-8-21-17(13)23/h2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H2,19,20,21)/t12-,14-,15-,18-/m0/s1
InChIKeyURLBAIMRQXSBIG-OWCBBSPXSA-N
MW419.46 g/mol
LogP0.20
Rot. Bonds5

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

(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol (PubChem CID 11742821) has the molecular formula C18H21N5O5S and a molecular weight of 419.46 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol
PubChem CID11742821
Molecular FormulaC18H21N5O5S
Molecular Weight419.46 g/mol
Exact Mass419.13
IUPAC Name(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol
SMILESCc1ccc(S(=O)(=O)CC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H21N5O5S/c1-10-2-4-11(5-3-10)29(26,27)7-6-12-14(24)15(25)18(28-12)23-9-22-13-16(19)20-8-21-17(13)23/h2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H2,19,20,21)/t12-,14-,15-,18-/m0/s1
InChIKeyURLBAIMRQXSBIG-OWCBBSPXSA-N
XLogP0.20
TPSA153.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

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
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolane-3,4-diol
CID 133109058
(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
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
3-[(2R,3S,4S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]propanamide
CID 46874719
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
2-amino-4-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid
CID 73321362

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol (CID 11742821) is (2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol is Cc1ccc(S(=O)(=O)CC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol?
The InChIKey is URLBAIMRQXSBIG-OWCBBSPXSA-N. The full InChI is InChI=1S/C18H21N5O5S/c1-10-2-4-11(5-3-10)29(26,27)7-6-12-14(24)15(25)18(28-12)23-9-22-13-16(19)20-8-21-17(13)23/h2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H2,19,20,21)/t12-,14-,15-,18-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol?
(2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol has a molecular weight of 419.46 g/mol, XLogP of 0.20, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-(6-aminopurin-9-yl)-5-[2-(4-methylphenyl)sulfonylethyl]oxolane-3,4-diol is sourced from PubChem (CID 11742821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).