N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide

C18H20N6O6S — CID 90832988

IUPACN-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)C=Cc2ccccc2O)[C@H](O)C1O
InChIInChI=1S/C18H20N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-6,8-9,12,14-15,18,23,25-27H,7H2,(H2,19,20,21)/t12-,14+,15?,18-/m1/s1
InChIKeyMMFLCDZKGANPJO-MEQMSXBBSA-N
MW448.46 g/mol
LogP-0.68
Rot. Bonds6

About N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide

N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide (PubChem CID 90832988) has the molecular formula C18H20N6O6S and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
PubChem CID90832988
Molecular FormulaC18H20N6O6S
Molecular Weight448.46 g/mol
Exact Mass448.12
IUPAC NameN-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)C=Cc2ccccc2O)[C@H](O)C1O
InChIInChI=1S/C18H20N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-6,8-9,12,14-15,18,23,25-27H,7H2,(H2,19,20,21)/t12-,14+,15?,18-/m1/s1
InChIKeyMMFLCDZKGANPJO-MEQMSXBBSA-N
XLogP-0.68
TPSA185.71 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 5-0.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(E)-2-(2-amino-3-chlorophenyl)-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]ethenesulfonamide
CID 137470702
6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
(E)-N-[[(4R,6R,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-[2-(methoxymethoxy)phenyl]ethenesulfonamide;(E)-N-[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
CID 162214974
N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide
CID 71191231
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-1-[2-(2-hydroxyphenyl)oxiran-2-yl]methanesulfonamide
CID 59848425
(E)-N-[[(2R,3S,4R,5R)-5-[6-amino-2-[4-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-aminophenyl)ethenesulfonamide
CID 137470754
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 51360201
(E)-N-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[2-(1,3-oxazol-5-yl)phenyl]-5-oxopent-1-ene-1-sulfonamide
CID 140915659
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide
CID 59848446
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid
CID 87060048
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide?
The IUPAC name of N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide (CID 90832988) is N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide.
What is the SMILES notation for N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide?
The canonical SMILES for N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)C=Cc2ccccc2O)[C@H](O)C1O.
What is the InChIKey of N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide?
The InChIKey is MMFLCDZKGANPJO-MEQMSXBBSA-N. The full InChI is InChI=1S/C18H20N6O6S/c19-16-13-17(21-8-20-16)24(9-22-13)18-15(27)14(26)12(30-18)7-23-31(28,29)6-5-10-3-1-2-4-11(10)25/h1-6,8-9,12,14-15,18,23,25-27H,7H2,(H2,19,20,21)/t12-,14+,15?,18-/m1/s1.
What are the key properties of N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide?
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide has a molecular weight of 448.46 g/mol, XLogP of -0.68, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide is sourced from PubChem (CID 90832988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).