[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine

C23H32N6O5 — CID 67863004

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17N5O5.C6H15N/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(27-16)6-26-17(25)9-4-2-1-3-5-9;1-4-7(5-2)6-3/h1-5,7-8,10,12-13,16,23-24H,6H2,(H2,18,19,20);4-6H2,1-3H3/t10-,12-,13-,16-;/m1./s1
InChIKeyRDAQTABWLGWOCP-KHXPSBENSA-N
MW472.55 g/mol
LogP1.23
Rot. Bonds7

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine (PubChem CID 67863004) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
PubChem CID67863004
Molecular FormulaC23H32N6O5
Molecular Weight472.55 g/mol
Exact Mass472.24
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H17N5O5.C6H15N/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(27-16)6-26-17(25)9-4-2-1-3-5-9;1-4-7(5-2)6-3/h1-5,7-8,10,12-13,16,23-24H,6H2,(H2,18,19,20);4-6H2,1-3H3/t10-,12-,13-,16-;/m1./s1
InChIKeyRDAQTABWLGWOCP-KHXPSBENSA-N
XLogP1.23
TPSA148.85 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,4R)-4-(6-aminopurin-9-yl)-3-hydroxyoxetan-2-yl]methyl benzoate
CID 155937194
[(2S,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59064291
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2-(diethylamino)ethyl 4-aminobenzoate
CID 24332
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
CID 11667211
[(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
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-benzoylsulfamate
CID 16755392
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(dimethylaminooxymethyl)oxolane-3,4-diol
CID 87919361
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2-methoxyacetate
CID 13038370
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 4-benzoylbenzoate;N,N-diethylethanamine
CID 71308559
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl N-aminocarbamate
CID 10734828

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine (CID 67863004) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine is CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine?
The InChIKey is RDAQTABWLGWOCP-KHXPSBENSA-N. The full InChI is InChI=1S/C17H17N5O5.C6H15N/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(27-16)6-26-17(25)9-4-2-1-3-5-9;1-4-7(5-2)6-3/h1-5,7-8,10,12-13,16,23-24H,6H2,(H2,18,19,20);4-6H2,1-3H3/t10-,12-,13-,16-;/m1./s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine has a molecular weight of 472.55 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl benzoate;N,N-diethylethanamine is sourced from PubChem (CID 67863004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).