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

C18H22N6O7S — CID 71191231

IUPACN-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)CC(O)c2ccccc2O)C(O)[C@@H]1O
InChIInChI=1S/C18H22N6O7S/c19-16-13-17(21-7-20-16)24(8-22-13)18-15(28)14(27)12(31-18)5-23-32(29,30)6-11(26)9-3-1-2-4-10(9)25/h1-4,7-8,11-12,14-15,18,23,25-28H,5-6H2,(H2,19,20,21)/t11?,12-,14?,15+,18-/m1/s1
InChIKeyCDDFJEHQTNFBRM-YUSCFGQNSA-N
MW466.48 g/mol
LogP-1.61
Rot. Bonds7

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

N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide (PubChem CID 71191231) has the molecular formula C18H22N6O7S and a molecular weight of 466.48 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide
PubChem CID71191231
Molecular FormulaC18H22N6O7S
Molecular Weight466.48 g/mol
Exact Mass466.13
IUPAC NameN-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)CC(O)c2ccccc2O)C(O)[C@@H]1O
InChIInChI=1S/C18H22N6O7S/c19-16-13-17(21-7-20-16)24(8-22-13)18-15(28)14(27)12(31-18)5-23-32(29,30)6-11(26)9-3-1-2-4-10(9)25/h1-4,7-8,11-12,14-15,18,23,25-28H,5-6H2,(H2,19,20,21)/t11?,12-,14?,15+,18-/m1/s1
InChIKeyCDDFJEHQTNFBRM-YUSCFGQNSA-N
XLogP-1.61
TPSA205.94 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.48
LogP ≤ 5-1.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]purine
CID 44620962
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
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-(2-hydroxyphenyl)ethenesulfonamide
CID 90832988
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 51360201
N-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-oxochromene-3-sulfonamide
CID 59848446
(2S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylpropanamide
CID 44601593
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(bromomethyl)oxolane-3,4-diol
CID 15024543
(2R,3S,5S)-2-(6-aminopurin-9-yl)-5-(sulfanylmethyl)oxolane-3,4-diol
CID 59737005
(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
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid
CID 87060048
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
(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,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide?
The IUPAC name of N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide (CID 71191231) is N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide.
What is the SMILES notation for N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide?
The canonical SMILES for N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide is Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNS(=O)(=O)CC(O)c2ccccc2O)C(O)[C@@H]1O.
What is the InChIKey of N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide?
The InChIKey is CDDFJEHQTNFBRM-YUSCFGQNSA-N. The full InChI is InChI=1S/C18H22N6O7S/c19-16-13-17(21-7-20-16)24(8-22-13)18-15(28)14(27)12(31-18)5-23-32(29,30)6-11(26)9-3-1-2-4-10(9)25/h1-4,7-8,11-12,14-15,18,23,25-28H,5-6H2,(H2,19,20,21)/t11?,12-,14?,15+,18-/m1/s1.
What are the key properties of N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide?
N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide has a molecular weight of 466.48 g/mol, XLogP of -1.61, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide is sourced from PubChem (CID 71191231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).