(2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol

C18H26N8O3 — CID 58177496

IUPAC(2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol
SMILESCCCCCC(O)c1cn(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)nn1
InChIInChI=1S/C18H26N8O3/c1-2-3-4-5-12(27)11-7-25(24-23-11)8-14-13(28)6-15(29-14)26-10-22-16-17(19)20-9-21-18(16)26/h7,9-10,12-15,27-28H,2-6,8H2,1H3,(H2,19,20,21)/t12?,13?,14-,15-/m1/s1
InChIKeyBTEQVWJTIKZISH-NEXFUWMNSA-N
MW402.46 g/mol
LogP0.96
Rot. Bonds8

About (2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol

(2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol (PubChem CID 58177496) has the molecular formula C18H26N8O3 and a molecular weight of 402.46 g/mol. Its IUPAC name is (2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol
PubChem CID58177496
Molecular FormulaC18H26N8O3
Molecular Weight402.46 g/mol
Exact Mass402.21
IUPAC Name(2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol
SMILESCCCCCC(O)c1cn(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)nn1
InChIInChI=1S/C18H26N8O3/c1-2-3-4-5-12(27)11-7-25(24-23-11)8-14-13(28)6-15(29-14)26-10-22-16-17(19)20-9-21-18(16)26/h7,9-10,12-15,27-28H,2-6,8H2,1H3,(H2,19,20,21)/t12?,13?,14-,15-/m1/s1
InChIKeyBTEQVWJTIKZISH-NEXFUWMNSA-N
XLogP0.96
TPSA150.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 10320127
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829
(2R,3S,4S,5S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 143417477
(3S,5R,7S)-7-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 173496028
9-[(2R,5R)-4,5-diethyloxolan-2-yl]purin-6-amine
CID 58159383
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(thiophosphorosooxymethyl)oxolan-3-ol
CID 153461808
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(1-butoxypentyl)oxolane-3,4-diol
CID 54307650
(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-pentyl-4-sulfanyloxolan-3-ol
CID 167435817
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol?
The IUPAC name of (2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol (CID 58177496) is (2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol.
What is the SMILES notation for (2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol?
The canonical SMILES for (2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol is CCCCCC(O)c1cn(C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)CC2O)nn1.
What is the InChIKey of (2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol?
The InChIKey is BTEQVWJTIKZISH-NEXFUWMNSA-N. The full InChI is InChI=1S/C18H26N8O3/c1-2-3-4-5-12(27)11-7-25(24-23-11)8-14-13(28)6-15(29-14)26-10-22-16-17(19)20-9-21-18(16)26/h7,9-10,12-15,27-28H,2-6,8H2,1H3,(H2,19,20,21)/t12?,13?,14-,15-/m1/s1.
What are the key properties of (2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol?
(2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol has a molecular weight of 402.46 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(6-aminopurin-9-yl)-2-[[4-(1-hydroxyhexyl)triazol-1-yl]methyl]oxolan-3-ol is sourced from PubChem (CID 58177496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).