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

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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).