ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate

C17H27N5O4 — CID 166015435

IUPACethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate
SMILESCCOC(=O)CO[C@H]1C(CC)[C@@H](CC)O[C@H]1N1C=NC2C(N)=NC=NC21
InChIInChI=1S/C17H27N5O4/c1-4-10-11(5-2)26-17(14(10)25-7-12(23)24-6-3)22-9-21-13-15(18)19-8-20-16(13)22/h8-11,13-14,16-17H,4-7H2,1-3H3,(H2,18,19,20)/t10?,11-,13?,14+,16?,17-/m1/s1
InChIKeyCLLAYVDYUCDLKE-WTEPHDRDSA-N
MW365.43 g/mol
LogP0.53
Rot. Bonds7

About ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate

ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate (PubChem CID 166015435) has the molecular formula C17H27N5O4 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate
PubChem CID166015435
Molecular FormulaC17H27N5O4
Molecular Weight365.43 g/mol
Exact Mass365.21
IUPAC Nameethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate
SMILESCCOC(=O)CO[C@H]1C(CC)[C@@H](CC)O[C@H]1N1C=NC2C(N)=NC=NC21
InChIInChI=1S/C17H27N5O4/c1-4-10-11(5-2)26-17(14(10)25-7-12(23)24-6-3)22-9-21-13-15(18)19-8-20-16(13)22/h8-11,13-14,16-17H,4-7H2,1-3H3,(H2,18,19,20)/t10?,11-,13?,14+,16?,17-/m1/s1
InChIKeyCLLAYVDYUCDLKE-WTEPHDRDSA-N
XLogP0.53
TPSA111.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate with MolForge

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Related Compounds

1-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-5-ethyl-4-hydroxyoxolan-3-yl]oxypropan-2-one
CID 166015451
[(2R,3R,4R,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]methanol
CID 10720127
(2R,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 163795890
methyl 4-[[(3aR,4R,6R,6aR)-4-(6-amino-4,5-dihydropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 10626208
ethyl 2-[[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40S,41R,42S,43S,44S,45S,46S,47R,48R,49R)-36,37,38,39,40,42,43,44,45,46,47,48,49-tridecahydroxy-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-41-yl]oxy]acetate
CID 15970226
8,17-bis(6-amino-4,5-dihydropurin-9-yl)-3,12-dihydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
CID 140744134
methyl 2-[(3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxyacetate
CID 118146023
(2R,3R,4R,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;[(2S,3R,4R,5R)-5-(6-amino-4,5-dihydropurin-9-yl)-4-fluoro-3-methyloxolan-2-yl]methanol;[(2S,3R,4R,5R)-2-ethyl-4-fluoro-5-[6-[(4-methoxyphenyl)-diphenylmethyl]imino-4,5-dihydro-1H-purin-9-yl]-3-methyloxolan-2-yl]methanol;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-4,5-dihydropurin-6-amine;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]-4,5-dihydro-1H-purin-6-imine;[(3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)-diphenylmethyl]imino-4,5-dihydro-1H-purin-9-yl]-3-methyloxolan-2-yl]methanol;(2S,3R,4R,5R)-4-fluoro-5-[6-[(4-methoxyphenyl)-diphenylmethyl]imino-4,5-dihydro-1H-purin-9-yl]-3-methyloxolane-2-carbaldehyde;[(2S,3R,4R,5R)-4-fluoro-5-[6-[(4-methoxyphenyl)-diphenylmethyl]imino-4,5-dihydro-1H-purin-9-yl]-3-methyloxolan-2-yl]methanol;methane
CID 159595587
N-[9-[(2R,3S,5R)-5-ethyl-4-hydroxy-3-(2-oxopropoxy)oxolan-2-yl]-6-methyl-1,4,5,6-tetrahydropurin-2-yl]-2-methylpropanamide
CID 166015497
CID 58729260
CID 58729260
(4S,5S)-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,5-dihydro-1H-purin-6-one
CID 124794322
2-(hydroxymethyl)-5-(6-methylimino-4,5-dihydro-1H-purin-9-yl)oxolane-3,4-diol
CID 166776153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate?
The IUPAC name of ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate (CID 166015435) is ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate?
The canonical SMILES for ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate is CCOC(=O)CO[C@H]1C(CC)[C@@H](CC)O[C@H]1N1C=NC2C(N)=NC=NC21.
What is the InChIKey of ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate?
The InChIKey is CLLAYVDYUCDLKE-WTEPHDRDSA-N. The full InChI is InChI=1S/C17H27N5O4/c1-4-10-11(5-2)26-17(14(10)25-7-12(23)24-6-3)22-9-21-13-15(18)19-8-20-16(13)22/h8-11,13-14,16-17H,4-7H2,1-3H3,(H2,18,19,20)/t10?,11-,13?,14+,16?,17-/m1/s1.
What are the key properties of ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate?
ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate has a molecular weight of 365.43 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,3S,5R)-2-(6-amino-4,5-dihydropurin-9-yl)-4,5-diethyloxolan-3-yl]oxyacetate is sourced from PubChem (CID 166015435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).