(1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol

C12H13N5O4 — CID 155408927

IUPAC(1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol
SMILESNc1ncnc2c1ncn2C1O[C@@]23C(C[C@@H]2O)C3(O)C1O
InChIInChI=1S/C12H13N5O4/c13-8-6-9(15-2-14-8)17(3-16-6)10-7(19)11(20)4-1-5(18)12(4,11)21-10/h2-5,7,10,18-20H,1H2,(H2,13,14,15)/t4?,5-,7?,10?,11?,12-/m0/s1
InChIKeyGOLNWBFRHPRXOO-NXHXHDKZSA-N
MW291.27 g/mol
LogP-1.84
Rot. Bonds1

About (1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol

(1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol (PubChem CID 155408927) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is (1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol.

Molecular Properties

Compound Name(1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol
PubChem CID155408927
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name(1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol
SMILESNc1ncnc2c1ncn2C1O[C@@]23C(C[C@@H]2O)C3(O)C1O
InChIInChI=1S/C12H13N5O4/c13-8-6-9(15-2-14-8)17(3-16-6)10-7(19)11(20)4-1-5(18)12(4,11)21-10/h2-5,7,10,18-20H,1H2,(H2,13,14,15)/t4?,5-,7?,10?,11?,12-/m0/s1
InChIKeyGOLNWBFRHPRXOO-NXHXHDKZSA-N
XLogP-1.84
TPSA139.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol with MolForge

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Related Compounds

(1R,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexane-4,5,6-triol
CID 163916891
(3R,4R,6R)-6-(6-aminopurin-9-yl)-5-oxaspiro[3.4]octane-3,7,8-triol
CID 174023989
(1S,3R,4R,5S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-4-ol
CID 11425524
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
(5R)-5-(6-aminopurin-9-yl)-2,2-bis(hydroxymethyl)oxolane-3,4-diol
CID 57078975
(3R,4R)-6-(6-aminopurin-9-yl)-3-(hydroxymethyl)-5-oxaspiro[3.4]octane-7,8-diol
CID 155408841
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolane-3,4-diol
CID 123223819
(2S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 163837057
2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 191
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 23279550
(2R,3R,4S,5R)-2-(6-(15N)azanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11129405
9-[3-hydroperoxy-5-(hydroperoxymethyl)oxolan-2-yl]purin-6-amine
CID 88990119

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol?
The IUPAC name of (1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol (CID 155408927) is (1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol.
What is the SMILES notation for (1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol?
The canonical SMILES for (1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol is Nc1ncnc2c1ncn2C1O[C@@]23C(C[C@@H]2O)C3(O)C1O.
What is the InChIKey of (1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol?
The InChIKey is GOLNWBFRHPRXOO-NXHXHDKZSA-N. The full InChI is InChI=1S/C12H13N5O4/c13-8-6-9(15-2-14-8)17(3-16-6)10-7(19)11(20)4-1-5(18)12(4,11)21-10/h2-5,7,10,18-20H,1H2,(H2,13,14,15)/t4?,5-,7?,10?,11?,12-/m0/s1.
What are the key properties of (1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol?
(1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol has a molecular weight of 291.27 g/mol, XLogP of -1.84, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-7-(6-aminopurin-9-yl)-8-oxatricyclo[3.3.0.01,4]octane-2,5,6-triol is sourced from PubChem (CID 155408927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).