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

C19H24N6O5 — CID 10669579

IUPAC(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(CCNc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H24N6O5/c1-29-11-4-2-10(3-5-11)6-7-21-16-13-17(24-19(20)23-16)25(9-22-13)18-15(28)14(27)12(8-26)30-18/h2-5,9,12,14-15,18,26-28H,6-8H2,1H3,(H3,20,21,23,24)/t12-,14-,15-,18-/m1/s1
InChIKeyFGWHCRHISNCBID-SCFUHWHPSA-N
MW416.44 g/mol
LogP-0.32
Rot. Bonds7

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

(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10669579) has the molecular formula C19H24N6O5 and a molecular weight of 416.44 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10669579
Molecular FormulaC19H24N6O5
Molecular Weight416.44 g/mol
Exact Mass416.18
IUPAC Name(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(CCNc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C19H24N6O5/c1-29-11-4-2-10(3-5-11)6-7-21-16-13-17(24-19(20)23-16)25(9-22-13)18-15(28)14(27)12(8-26)30-18/h2-5,9,12,14-15,18,26-28H,6-8H2,1H3,(H3,20,21,23,24)/t12-,14-,15-,18-/m1/s1
InChIKeyFGWHCRHISNCBID-SCFUHWHPSA-N
XLogP-0.32
TPSA160.80 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(3R,4S,5R)-2-[2-amino-6-(propylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876589
(3S,4R,5S)-2-[2-amino-6-[4-[[2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876447
(2S,3S,4R,5S)-2-[2-amino-6-[5-[[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]pentylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10722696
(2R,3R,4S,5R)-2-[2-amino-6-[(2-methoxyphenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10001156
(2R,3R,4S,5R)-2-(2-amino-6-hydrazinylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 24763775
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,4R,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59824768
(2R,3R,4S,5R)-2-[2-amino-6-(cyclohexylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10738426
(3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875685
(2R,3R,4S,5R)-2-[2-amino-6-(hydroxymethyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11702106
(3R,4S,5R)-2-[6-amino-2-[2-(3,4-dimethoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46876406
(2R,3R,4S,5R)-2-[6-amino-2-(4-methoxyphenyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10067935

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10669579) is (2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1ccc(CCNc2nc(N)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is FGWHCRHISNCBID-SCFUHWHPSA-N. The full InChI is InChI=1S/C19H24N6O5/c1-29-11-4-2-10(3-5-11)6-7-21-16-13-17(24-19(20)23-16)25(9-22-13)18-15(28)14(27)12(8-26)30-18/h2-5,9,12,14-15,18,26-28H,6-8H2,1H3,(H3,20,21,23,24)/t12-,14-,15-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 416.44 g/mol, XLogP of -0.32, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[2-amino-6-[2-(4-methoxyphenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10669579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).