(2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol

C14H20N4O3 — CID 59892763

IUPAC(2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol
SMILESCCC1C(O)[C@H](n2c(C)nc3c(C)ncnc32)O[C@@H]1CO
InChIInChI=1S/C14H20N4O3/c1-4-9-10(5-19)21-14(12(9)20)18-8(3)17-11-7(2)15-6-16-13(11)18/h6,9-10,12,14,19-20H,4-5H2,1-3H3/t9?,10-,12?,14-/m1/s1
InChIKeyHMWZKIPZIMOTFW-DZRBHHQJSA-N
MW292.34 g/mol
LogP0.72
Rot. Bonds3

About (2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol

(2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 59892763) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol
PubChem CID59892763
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name(2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol
SMILESCCC1C(O)[C@H](n2c(C)nc3c(C)ncnc32)O[C@@H]1CO
InChIInChI=1S/C14H20N4O3/c1-4-9-10(5-19)21-14(12(9)20)18-8(3)17-11-7(2)15-6-16-13(11)18/h6,9-10,12,14,19-20H,4-5H2,1-3H3/t9?,10-,12?,14-/m1/s1
InChIKeyHMWZKIPZIMOTFW-DZRBHHQJSA-N
XLogP0.72
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,5R)-2-(6,8-dimethylpurin-9-yl)-4,5-diethyloxolan-3-ol
CID 59892718
(3R,4S,5R)-2-(6,8-dimethylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 59070010
(3R,4S,5R)-2-(4,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 118636138
[(2S,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium chloride
CID 25231313
(2R,5R)-2-(6-amino-8-propylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 57285560
(2R,3R,4S,5R)-2-[6,8-bis(methylsulfanyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57292200
(2R,3R,4S,5R)-2-[8-bromo-6-(butylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57028284
(2R,3R,4S,5R)-2-[6-amino-8-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10403118
(2R,3R,4S,5R)-2-(6-amino-8-methylpurin-9-yl)-5-[[2-(methylamino)ethylamino]methyl]oxolane-3,4-diol
CID 25233766
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(2R,3R,4S,5R)-2-[6-(butylamino)-8-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54153923
(2R,5R)-2-[6-amino-8-(3-methylbut-1-ynyl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 70037418

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol (CID 59892763) is (2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol is CCC1C(O)[C@H](n2c(C)nc3c(C)ncnc32)O[C@@H]1CO.
What is the InChIKey of (2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is HMWZKIPZIMOTFW-DZRBHHQJSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-4-9-10(5-19)21-14(12(9)20)18-8(3)17-11-7(2)15-6-16-13(11)18/h6,9-10,12,14,19-20H,4-5H2,1-3H3/t9?,10-,12?,14-/m1/s1.
What are the key properties of (2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol?
(2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 292.34 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-(6,8-dimethylpurin-9-yl)-4-ethyl-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 59892763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).