4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol

C18H21N9O3 — CID 139448182

IUPAC4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2C1(O)COC(CNCCn2nnc3ccccc32)C1O
InChIInChI=1S/C18H21N9O3/c19-16-14-17(22-9-21-16)26(10-23-14)18(29)8-30-13(15(18)28)7-20-5-6-27-12-4-2-1-3-11(12)24-25-27/h1-4,9-10,13,15,20,28-29H,5-8H2,(H2,19,21,22)
InChIKeyQLZJOFCFLHJXIF-UHFFFAOYSA-N
MW411.43 g/mol
LogP-1.15
Rot. Bonds6

About 4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol

4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol (PubChem CID 139448182) has the molecular formula C18H21N9O3 and a molecular weight of 411.43 g/mol. Its IUPAC name is 4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol
PubChem CID139448182
Molecular FormulaC18H21N9O3
Molecular Weight411.43 g/mol
Exact Mass411.18
IUPAC Name4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol
SMILESNc1ncnc2c1ncn2C1(O)COC(CNCCn2nnc3ccccc32)C1O
InChIInChI=1S/C18H21N9O3/c19-16-14-17(22-9-21-16)26(10-23-14)18(29)8-30-13(15(18)28)7-20-5-6-27-12-4-2-1-3-11(12)24-25-27/h1-4,9-10,13,15,20,28-29H,5-8H2,(H2,19,21,22)
InChIKeyQLZJOFCFLHJXIF-UHFFFAOYSA-N
XLogP-1.15
TPSA162.05 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol with MolForge

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Related Compounds

4-(6-aminopurin-9-yl)-2-[(2-carbazol-9-ylethylamino)methyl]oxolane-3,4-diol
CID 139447927
4-(6-aminopurin-9-yl)-2-[[2-(2,5-dimethylcarbazol-9-yl)ethylamino]methyl]oxolane-3,4-diol
CID 139447935
1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
CID 123392733
2-(6-aminopurin-9-yl)-5-[[2-(1-methylcarbazol-9-yl)ethylamino]methyl]oxolane-3,4-diol
CID 134460208
1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea
CID 123246922
(2R,3R,4R)-3-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 67235799
(3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol
CID 163702950
2-amino-N-[[(2R,3R,4R)-4-[6-amino-2-[3-(aminomethyl)anilino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfamoyl]benzamide
CID 145288554
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[(1S)-1-phenylethyl]oxolane-3,4-diol
CID 70869379
(2R,3R,4S,5R)-2-(2-aminophenyl)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67861348
1-(6-aminopurin-9-yl)cyclopentan-1-ol
CID 140969390
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-2-benzoyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl] thiohypofluorite
CID 87855304

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol?
The IUPAC name of 4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol (CID 139448182) is 4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for 4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for 4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol is Nc1ncnc2c1ncn2C1(O)COC(CNCCn2nnc3ccccc32)C1O.
What is the InChIKey of 4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol?
The InChIKey is QLZJOFCFLHJXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N9O3/c19-16-14-17(22-9-21-16)26(10-23-14)18(29)8-30-13(15(18)28)7-20-5-6-27-12-4-2-1-3-11(12)24-25-27/h1-4,9-10,13,15,20,28-29H,5-8H2,(H2,19,21,22).
What are the key properties of 4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol?
4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol has a molecular weight of 411.43 g/mol, XLogP of -1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-aminopurin-9-yl)-2-[[2-(benzotriazol-1-yl)ethylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 139448182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).