(3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C18H20N4O5 — CID 46874229

IUPAC(3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCOc1ccc(-c2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H20N4O5/c1-2-26-11-5-3-10(4-6-11)13-14-17(20-8-19-13)22(9-21-14)18-16(25)15(24)12(7-23)27-18/h3-6,8-9,12,15-16,18,23-25H,2,7H2,1H3/t12-,15-,16-,18?/m1/s1
InChIKeyIULQPOKHLWSFNZ-CAXZQUKHSA-N
MW372.38 g/mol
LogP0.50
Rot. Bonds5

About (3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46874229) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46874229
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name(3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCOc1ccc(-c2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C18H20N4O5/c1-2-26-11-5-3-10(4-6-11)13-14-17(20-8-19-13)22(9-21-14)18-16(25)15(24)12(7-23)27-18/h3-6,8-9,12,15-16,18,23-25H,2,7H2,1H3/t12-,15-,16-,18?/m1/s1
InChIKeyIULQPOKHLWSFNZ-CAXZQUKHSA-N
XLogP0.50
TPSA122.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 46874229) is (3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCOc1ccc(-c2ncnc3c2ncn3C2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is IULQPOKHLWSFNZ-CAXZQUKHSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-2-26-11-5-3-10(4-6-11)13-14-17(20-8-19-13)22(9-21-14)18-16(25)15(24)12(7-23)27-18/h3-6,8-9,12,15-16,18,23-25H,2,7H2,1H3/t12-,15-,16-,18?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 372.38 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[6-(4-ethoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46874229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).