[(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate

C23H26N6O9S — CID 89168329

IUPAC[(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate
SMILESCC(=O)Oc1cccc(C)c1C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C23H26N6O9S/c1-11-6-5-7-15(36-13(3)30)17(11)22(32)28-39(33,34)35-8-16-12(2)19(37-14(4)31)23(38-16)29-10-27-18-20(24)25-9-26-21(18)29/h5-7,9-10,12,16,19,23H,8H2,1-4H3,(H,28,32)(H2,24,25,26)/t12-,16-,19-,23-/m1/s1
InChIKeyBEBZWZVAKDPHKZ-IKUAPLRASA-N
MW562.56 g/mol
LogP0.80
Rot. Bonds8

About [(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate

[(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate (PubChem CID 89168329) has the molecular formula C23H26N6O9S and a molecular weight of 562.56 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate
PubChem CID89168329
Molecular FormulaC23H26N6O9S
Molecular Weight562.56 g/mol
Exact Mass562.15
IUPAC Name[(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate
SMILESCC(=O)Oc1cccc(C)c1C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C23H26N6O9S/c1-11-6-5-7-15(36-13(3)30)17(11)22(32)28-39(33,34)35-8-16-12(2)19(37-14(4)31)23(38-16)29-10-27-18-20(24)25-9-26-21(18)29/h5-7,9-10,12,16,19,23H,8H2,1-4H3,(H,28,32)(H2,24,25,26)/t12-,16-,19-,23-/m1/s1
InChIKeyBEBZWZVAKDPHKZ-IKUAPLRASA-N
XLogP0.80
TPSA203.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-3-yl] acetate
CID 11959972
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
[(2S,3R,4R,5R)-4-acetyloxy-3-methyl-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 58619213
[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl N-(2-hydroxybenzoyl)sulfamate
CID 88912565
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chlorobenzoyl)sulfamate
CID 87367039
methyl N-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonyl]carbamate
CID 25047703
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-(2-chloropyridine-3-carbonyl)sulfamate
CID 25047725
[(2S,3R,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyloxolan-2-yl]methyl N-[4-(2-nitrophenyl)-4-oxobutanoyl]sulfamate
CID 157326804
methyl 10-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylamino]-10-oxodecanoate
CID 162674110
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 118466014

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate (CID 89168329) is [(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate is CC(=O)Oc1cccc(C)c1C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate?
The InChIKey is BEBZWZVAKDPHKZ-IKUAPLRASA-N. The full InChI is InChI=1S/C23H26N6O9S/c1-11-6-5-7-15(36-13(3)30)17(11)22(32)28-39(33,34)35-8-16-12(2)19(37-14(4)31)23(38-16)29-10-27-18-20(24)25-9-26-21(18)29/h5-7,9-10,12,16,19,23H,8H2,1-4H3,(H,28,32)(H2,24,25,26)/t12-,16-,19-,23-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate?
[(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate has a molecular weight of 562.56 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-[(2-acetyloxy-6-methylbenzoyl)sulfamoyloxymethyl]-2-(6-aminopurin-9-yl)-4-methyloxolan-3-yl] acetate is sourced from PubChem (CID 89168329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).