N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide

C20H22F2N6O5S — CID 59848465

IUPACN-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide
SMILESCC1[C@@H](C)[C@@H](CNS(=O)(=O)C(F)(F)C(=O)c2ccccc2O)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C20H22F2N6O5S/c1-10-11(2)19(28-9-26-15-17(23)24-8-25-18(15)28)33-14(10)7-27-34(31,32)20(21,22)16(30)12-5-3-4-6-13(12)29/h3-6,8-11,14,19,27,29H,7H2,1-2H3,(H2,23,24,25)/t10-,11?,14-,19-/m1/s1
InChIKeyHXEAGVPTBKHBSA-FOPBMRCOSA-N
MW496.50 g/mol
LogP1.68
Rot. Bonds7

About N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide

N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide (PubChem CID 59848465) has the molecular formula C20H22F2N6O5S and a molecular weight of 496.50 g/mol. Its IUPAC name is N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide.

Molecular Properties

Compound NameN-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide
PubChem CID59848465
Molecular FormulaC20H22F2N6O5S
Molecular Weight496.50 g/mol
Exact Mass496.13
IUPAC NameN-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide
SMILESCC1[C@@H](C)[C@@H](CNS(=O)(=O)C(F)(F)C(=O)c2ccccc2O)O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C20H22F2N6O5S/c1-10-11(2)19(28-9-26-15-17(23)24-8-25-18(15)28)33-14(10)7-27-34(31,32)20(21,22)16(30)12-5-3-4-6-13(12)29/h3-6,8-11,14,19,27,29H,7H2,1-2H3,(H2,23,24,25)/t10-,11?,14-,19-/m1/s1
InChIKeyHXEAGVPTBKHBSA-FOPBMRCOSA-N
XLogP1.68
TPSA162.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.50
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide with MolForge

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Related Compounds

[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethyl]phosphinic acid
CID 89355968
N-[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methylsulfamoyl]-2-hydroxybenzamide
CID 122181504
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]-2-(2-hydroxyphenyl)ethenesulfonamide
CID 90832988
N-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-hydroxy-2-(2-hydroxyphenyl)ethanesulfonamide
CID 71191231
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-3-yl] acetate
CID 11959972
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;trifluoromethanesulfonic acid
CID 87060048
N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 51360201
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565
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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]-4-(2-nitrophenyl)-4-oxobutanamide
CID 130383124
N-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylcarbamoyl]phenyl]-2-(trifluoromethyl)benzamide
CID 134460273

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide?
The IUPAC name of N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide (CID 59848465) is N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide.
What is the SMILES notation for N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide?
The canonical SMILES for N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide is CC1[C@@H](C)[C@@H](CNS(=O)(=O)C(F)(F)C(=O)c2ccccc2O)O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide?
The InChIKey is HXEAGVPTBKHBSA-FOPBMRCOSA-N. The full InChI is InChI=1S/C20H22F2N6O5S/c1-10-11(2)19(28-9-26-15-17(23)24-8-25-18(15)28)33-14(10)7-27-34(31,32)20(21,22)16(30)12-5-3-4-6-13(12)29/h3-6,8-11,14,19,27,29H,7H2,1-2H3,(H2,23,24,25)/t10-,11?,14-,19-/m1/s1.
What are the key properties of N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide?
N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide has a molecular weight of 496.50 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl]-1,1-difluoro-2-(2-hydroxyphenyl)-2-oxoethanesulfonamide is sourced from PubChem (CID 59848465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).