(2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol

C17H22N6O3 — CID 163522169

IUPAC(2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@@H]1C[C@H](O)[C@H](n2cnc3c2ncn2c(C4CCCCC4)nnc32)O1
InChIInChI=1S/C17H22N6O3/c24-7-11-6-12(25)17(26-11)23-8-18-13-15(23)19-9-22-14(20-21-16(13)22)10-4-2-1-3-5-10/h8-12,17,24-25H,1-7H2/t11-,12-,17+/m0/s1
InChIKeyDLTOXIGYNXZPIG-NVGCLXPQSA-N
MW358.40 g/mol
LogP1.16
Rot. Bonds3

About (2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol

(2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol (PubChem CID 163522169) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
PubChem CID163522169
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name(2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@@H]1C[C@H](O)[C@H](n2cnc3c2ncn2c(C4CCCCC4)nnc32)O1
InChIInChI=1S/C17H22N6O3/c24-7-11-6-12(25)17(26-11)23-8-18-13-15(23)19-9-22-14(20-21-16(13)22)10-4-2-1-3-5-10/h8-12,17,24-25H,1-7H2/t11-,12-,17+/m0/s1
InChIKeyDLTOXIGYNXZPIG-NVGCLXPQSA-N
XLogP1.16
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)oxolan-3-ol
CID 76803071
magnesium;(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;hydride
CID 174820086
(2R,3S,5S)-5-(hydroxymethyl)-2-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 162472561
2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 13160027
(3R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 143600600
(2R,3R,5S)-2-(4-aminoimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 512705
(2R,3R,5S)-2-[6-amino-2-(chloromethoxy)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 67669536
(2S,3R,5S)-2-(4,7-difluoroimidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 102573581
(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol;diphosphono hydrogen phosphate
CID 174741919
(2R,3R,5S)-2-(2-amino-6-ethoxypurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 144948843
(2R,5S)-2-[6-amino-2-[(E)-2-bromoethenyl]purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 171428870
(2R,5S)-2-[6-(9H-fluoren-9-ylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
CID 70913001

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol (CID 163522169) is (2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol is OC[C@@H]1C[C@H](O)[C@H](n2cnc3c2ncn2c(C4CCCCC4)nnc32)O1.
What is the InChIKey of (2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol?
The InChIKey is DLTOXIGYNXZPIG-NVGCLXPQSA-N. The full InChI is InChI=1S/C17H22N6O3/c24-7-11-6-12(25)17(26-11)23-8-18-13-15(23)19-9-22-14(20-21-16(13)22)10-4-2-1-3-5-10/h8-12,17,24-25H,1-7H2/t11-,12-,17+/m0/s1.
What are the key properties of (2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol has a molecular weight of 358.40 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-(3-cyclohexyl-[1,2,4]triazolo[3,4-f]purin-7-yl)-5-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 163522169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).