[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate

C25H23N5O4S — CID 10097063

IUPAC[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1C[C@H](COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)S1
InChIInChI=1S/C25H23N5O4S/c26-22-21-23(28-14-27-22)30(15-29-21)20-11-18(12-33-24(31)16-7-3-1-4-8-16)19(35-20)13-34-25(32)17-9-5-2-6-10-17/h1-10,14-15,18-20H,11-13H2,(H2,26,27,28)/t18-,19-,20+/m1/s1
InChIKeyGVVPRXOFRSBDQH-AQNXPRMDSA-N
MW489.56 g/mol
LogP3.74
Rot. Bonds7

About [(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate

[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate (PubChem CID 10097063) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is [(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
PubChem CID10097063
Molecular FormulaC25H23N5O4S
Molecular Weight489.56 g/mol
Exact Mass489.15
IUPAC Name[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate
SMILESNc1ncnc2c1ncn2[C@@H]1C[C@H](COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)S1
InChIInChI=1S/C25H23N5O4S/c26-22-21-23(28-14-27-22)30(15-29-21)20-11-18(12-33-24(31)16-7-3-1-4-8-16)19(35-20)13-34-25(32)17-9-5-2-6-10-17/h1-10,14-15,18-20H,11-13H2,(H2,26,27,28)/t18-,19-,20+/m1/s1
InChIKeyGVVPRXOFRSBDQH-AQNXPRMDSA-N
XLogP3.74
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-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
[(2R,3S)-2-(6-aminopurin-9-yl)-4-(benzoyloxymethyl)-1-oxothietan-3-yl]methyl benzoate
CID 42614942
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
5-(6-aminopurin-9-yl)-2-(hydroxymethyl)thiolan-3-ol
CID 23358719
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
CID 67863004
[(2S,5R)-5-(6-aminopurin-9-yl)-3-(diethoxyphosphanylmethyl)oxolan-2-yl]methyl benzoate
CID 57161599
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 57205627
[2-[(6-aminopurin-9-yl)methyl]-1-(benzoyloxymethyl)cyclopropyl]methyl benzoate
CID 14236877
[(1S,2S,5S)-1-(6-aminopurin-9-yl)-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 10970206
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] benzoate
CID 11683836
[4-(2-amino-6-iodopurin-9-yl)-2-(benzoyloxymethyl)cyclopentyl]methyl benzoate
CID 139922935

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate?
The IUPAC name of [(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate (CID 10097063) is [(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate is Nc1ncnc2c1ncn2[C@@H]1C[C@H](COC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)S1.
What is the InChIKey of [(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate?
The InChIKey is GVVPRXOFRSBDQH-AQNXPRMDSA-N. The full InChI is InChI=1S/C25H23N5O4S/c26-22-21-23(28-14-27-22)30(15-29-21)20-11-18(12-33-24(31)16-7-3-1-4-8-16)19(35-20)13-34-25(32)17-9-5-2-6-10-17/h1-10,14-15,18-20H,11-13H2,(H2,26,27,28)/t18-,19-,20+/m1/s1.
What are the key properties of [(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate?
[(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate has a molecular weight of 489.56 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-5-(6-aminopurin-9-yl)-2-(benzoyloxymethyl)thiolan-3-yl]methyl benzoate is sourced from PubChem (CID 10097063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).