[(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate

C24H21N5O5S — CID 42614942

IUPAC[(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate
SMILESNc1ncnc2c1ncn2[C@H]1[C@@H](COC(=O)c2ccccc2)C(COC(=O)c2ccccc2)S1=O
InChIInChI=1S/C24H21N5O5S/c25-20-19-21(27-13-26-20)29(14-28-19)22-17(11-33-23(30)15-7-3-1-4-8-15)18(35(22)32)12-34-24(31)16-9-5-2-6-10-16/h1-10,13-14,17-18,22H,11-12H2,(H2,25,26,27)/t17-,18?,22+,35?/m0/s1
InChIKeyGHOZWRGUYFCGCW-KONOSYJFSA-N
MW491.53 g/mol
LogP2.37
Rot. Bonds7

About [(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate

[(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate (PubChem CID 42614942) has the molecular formula C24H21N5O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is [(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate
PubChem CID42614942
Molecular FormulaC24H21N5O5S
Molecular Weight491.53 g/mol
Exact Mass491.13
IUPAC Name[(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate
SMILESNc1ncnc2c1ncn2[C@H]1[C@@H](COC(=O)c2ccccc2)C(COC(=O)c2ccccc2)S1=O
InChIInChI=1S/C24H21N5O5S/c25-20-19-21(27-13-26-20)29(14-28-19)22-17(11-33-23(30)15-7-3-1-4-8-15)18(35(22)32)12-34-24(31)16-9-5-2-6-10-16/h1-10,13-14,17-18,22H,11-12H2,(H2,25,26,27)/t17-,18?,22+,35?/m0/s1
InChIKeyGHOZWRGUYFCGCW-KONOSYJFSA-N
XLogP2.37
TPSA139.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
CID 10097063
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate
CID 57161599
4-(6-aminopurin-9-yl)but-2-ynyl benzoate
CID 10335357
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 10970206
[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate
CID 14236877
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] benzoate
CID 11683836
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate?
The IUPAC name of [(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate (CID 42614942) is [(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate?
The canonical SMILES for [(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate is Nc1ncnc2c1ncn2[C@H]1[C@@H](COC(=O)c2ccccc2)C(COC(=O)c2ccccc2)S1=O.
What is the InChIKey of [(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate?
The InChIKey is GHOZWRGUYFCGCW-KONOSYJFSA-N. The full InChI is InChI=1S/C24H21N5O5S/c25-20-19-21(27-13-26-20)29(14-28-19)22-17(11-33-23(30)15-7-3-1-4-8-15)18(35(22)32)12-34-24(31)16-9-5-2-6-10-16/h1-10,13-14,17-18,22H,11-12H2,(H2,25,26,27)/t17-,18?,22+,35?/m0/s1.
What are the key properties of [(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate?
[(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate has a molecular weight of 491.53 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate is sourced from PubChem (CID 42614942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).