(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H23N5O6 — CID 71267710

IUPAC(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(C(C)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)[C@@H]2O)ccc1O
InChIInChI=1S/C19H23N5O6/c1-9(10-3-4-11(26)12(5-10)29-2)23-17-14-18(21-7-20-17)24(8-22-14)19-16(28)15(27)13(6-25)30-19/h3-5,7-9,13,15-16,19,25-28H,6H2,1-2H3,(H,20,21,23)/t9?,13-,15?,16+,19-/m1/s1
InChIKeyJBJQZWAFMUSOIM-RLYVEUPTSA-N
MW417.42 g/mol
LogP0.33
Rot. Bonds6

About (2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 71267710) has the molecular formula C19H23N5O6 and a molecular weight of 417.42 g/mol. Its IUPAC name is (2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID71267710
Molecular FormulaC19H23N5O6
Molecular Weight417.42 g/mol
Exact Mass417.16
IUPAC Name(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1cc(C(C)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)[C@@H]2O)ccc1O
InChIInChI=1S/C19H23N5O6/c1-9(10-3-4-11(26)12(5-10)29-2)23-17-14-18(21-7-20-17)24(8-22-14)19-16(28)15(27)13(6-25)30-19/h3-5,7-9,13,15-16,19,25-28H,6H2,1-2H3,(H,20,21,23)/t9?,13-,15?,16+,19-/m1/s1
InChIKeyJBJQZWAFMUSOIM-RLYVEUPTSA-N
XLogP0.33
TPSA155.01 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.42
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 86676865
2-(hydroxymethyl)-5-[6-[[(1S)-1-(4-methylphenyl)ethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 137395224
(2R,3S,5R)-2-[6-[[(1R)-1-(4-fluorophenyl)ethyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267726
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[[(1S)-1-phenylethyl]amino]purin-9-yl]oxolane-3,4-diol
CID 71267965
2-(propoxymethyl)-5-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 78058211
(3R,4S,5R)-2-[6-[(4-hydroxy-2,5-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753752
5-(hydroxymethyl)-2-[6-[1-(3,4,5-trimethoxyphenyl)ethylamino]purin-9-yl]oxolan-3-ol
CID 123709591
(2R,3S,5R)-2-[6-[(3,4-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 71267694
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-3,6-dimethoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66753993
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399418
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(6-hydroxy-2,3,4-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 87135818
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2,4,5-trimethoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 66754342

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 71267710) is (2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1cc(C(C)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)[C@@H]2O)ccc1O.
What is the InChIKey of (2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is JBJQZWAFMUSOIM-RLYVEUPTSA-N. The full InChI is InChI=1S/C19H23N5O6/c1-9(10-3-4-11(26)12(5-10)29-2)23-17-14-18(21-7-20-17)24(8-22-14)19-16(28)15(27)13(6-25)30-19/h3-5,7-9,13,15-16,19,25-28H,6H2,1-2H3,(H,20,21,23)/t9?,13-,15?,16+,19-/m1/s1.
What are the key properties of (2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 417.42 g/mol, XLogP of 0.33, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-[6-[1-(4-hydroxy-3-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 71267710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).