[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate

C32H31N5O7S — CID 10168168

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OS(C)(=O)=O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31N5O7S/c1-21(38)42-27-25(43-31(28(27)44-45(2,39)40)37-20-36-26-29(33)34-19-35-30(26)37)18-41-32(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19-20,25,27-28,31H,18H2,1-2H3,(H2,33,34,35)/t25-,27+,28-,31-/m1/s1
InChIKeyKBHQLRGEUHVIMP-JDCTXFJWSA-N
MW629.70 g/mol
LogP3.59
Rot. Bonds10

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate (PubChem CID 10168168) has the molecular formula C32H31N5O7S and a molecular weight of 629.70 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate
PubChem CID10168168
Molecular FormulaC32H31N5O7S
Molecular Weight629.70 g/mol
Exact Mass629.19
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OS(C)(=O)=O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31N5O7S/c1-21(38)42-27-25(43-31(28(27)44-45(2,39)40)37-20-36-26-29(33)34-19-35-30(26)37)18-41-32(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19-20,25,27-28,31H,18H2,1-2H3,(H2,33,34,35)/t25-,27+,28-,31-/m1/s1
InChIKeyKBHQLRGEUHVIMP-JDCTXFJWSA-N
XLogP3.59
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

9-[(1S,2R,4R,5S)-4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]purin-6-amine
CID 10278142
[(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
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[(2-hydroxybenzoyl)sulfamoyloxymethyl]oxolan-3-yl] acetate
CID 11959972
[(2R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] methanesulfonate
CID 56977453
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(3-methoxyphenyl)-diphenylmethoxy]methyl]oxolane-3,4-diol
CID 23543114
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
4-[(2R,3R,4R,5R)-4-acetyloxy-2-(6-benzamidopurin-9-yl)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl]oxy-4-oxobutanoic acid
CID 175676895
[(2S,4S,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate;[(2S,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate;(2S,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 162001590
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10409349

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate (CID 10168168) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OS(C)(=O)=O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate?
The InChIKey is KBHQLRGEUHVIMP-JDCTXFJWSA-N. The full InChI is InChI=1S/C32H31N5O7S/c1-21(38)42-27-25(43-31(28(27)44-45(2,39)40)37-20-36-26-29(33)34-19-35-30(26)37)18-41-32(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19-20,25,27-28,31H,18H2,1-2H3,(H2,33,34,35)/t25-,27+,28-,31-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate has a molecular weight of 629.70 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-methylsulfonyloxy-2-(trityloxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 10168168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).