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

C20H22N6O4 — CID 154430284

IUPAC(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCc4cc5ccccc5[nH]4)ncnc32)C(O)C1O
InChIInChI=1S/C20H22N6O4/c27-8-14-16(28)17(29)20(30-14)26-10-24-15-18(22-9-23-19(15)26)21-6-5-12-7-11-3-1-2-4-13(11)25-12/h1-4,7,9-10,14,16-17,20,25,27-29H,5-6,8H2,(H,21,22,23)/t14-,16?,17?,20-/m1/s1
InChIKeyBWURXSTZXPDZIH-SPTDJYCLSA-N
MW410.43 g/mol
LogP0.57
Rot. Bonds6

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

(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol (PubChem CID 154430284) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
PubChem CID154430284
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2cnc3c(NCCc4cc5ccccc5[nH]4)ncnc32)C(O)C1O
InChIInChI=1S/C20H22N6O4/c27-8-14-16(28)17(29)20(30-14)26-10-24-15-18(22-9-23-19(15)26)21-6-5-12-7-11-3-1-2-4-13(11)25-12/h1-4,7,9-10,14,16-17,20,25,27-29H,5-6,8H2,(H,21,22,23)/t14-,16?,17?,20-/m1/s1
InChIKeyBWURXSTZXPDZIH-SPTDJYCLSA-N
XLogP0.57
TPSA141.34 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-phenyl-1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 67589331
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-phenoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 127030291
(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(3H-inden-1-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 153099024
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
(2R,3S,4S,5R)-2-[6-(5,5-diphenylpentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 23846568
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1,3-thiazol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 57222709
(2R,3R,4S,5R)-2-[6-[(2-hydroxy-2,2-diphenylethyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70419604
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-[6-[2-(1-benzylimidazol-4-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 24832767
2-[4-[2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]phenyl]acetonitrile
CID 10179756
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[2-(5-phenoxy-1H-indol-3-yl)ethylamino]purin-9-yl]oxolane-3,4-diol
CID 24832765
2-[2-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]ethyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 67069258

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol (CID 154430284) is (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol is OC[C@H]1O[C@@H](n2cnc3c(NCCc4cc5ccccc5[nH]4)ncnc32)C(O)C1O.
What is the InChIKey of (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
The InChIKey is BWURXSTZXPDZIH-SPTDJYCLSA-N. The full InChI is InChI=1S/C20H22N6O4/c27-8-14-16(28)17(29)20(30-14)26-10-24-15-18(22-9-23-19(15)26)21-6-5-12-7-11-3-1-2-4-13(11)25-12/h1-4,7,9-10,14,16-17,20,25,27-29H,5-6,8H2,(H,21,22,23)/t14-,16?,17?,20-/m1/s1.
What are the key properties of (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol?
(2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol has a molecular weight of 410.43 g/mol, XLogP of 0.57, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(hydroxymethyl)-5-[6-[2-(1H-indol-2-yl)ethylamino]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 154430284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).