[1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate

C17H18N8O2 — CID 13123569

IUPAC[1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate
SMILESCN(C)c1ncnc2c1ncn2CC(CN=[N+]=[N-])OC(=O)c1ccccc1
InChIInChI=1S/C17H18N8O2/c1-24(2)15-14-16(20-10-19-15)25(11-21-14)9-13(8-22-23-18)27-17(26)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3
InChIKeyUMWHGHNTUPLVPH-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.43
Rot. Bonds7

About [1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate

[1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate (PubChem CID 13123569) has the molecular formula C17H18N8O2 and a molecular weight of 366.39 g/mol. Its IUPAC name is [1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate.

Molecular Properties

Compound Name[1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate
PubChem CID13123569
Molecular FormulaC17H18N8O2
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC Name[1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate
SMILESCN(C)c1ncnc2c1ncn2CC(CN=[N+]=[N-])OC(=O)c1ccccc1
InChIInChI=1S/C17H18N8O2/c1-24(2)15-14-16(20-10-19-15)25(11-21-14)9-13(8-22-23-18)27-17(26)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3
InChIKeyUMWHGHNTUPLVPH-UHFFFAOYSA-N
XLogP2.43
TPSA121.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[6-(dimethylamino)purin-9-yl]-2-hydroxypropanoic acid
CID 11230471
1-amino-3-[6-(dimethylamino)purin-9-yl]propan-2-ol;hydrochloride
CID 54600646
disodium;1-[6-(dimethylamino)purin-9-yl]-3-(phosphonatomethoxy)propan-2-ol
CID 11314841
(1-azido-3-oxopropan-2-yl) benzoate
CID 71335643
2-[6-[methyl(pent-4-yn-2-yl)amino]purin-9-yl]-1-phenylethanol
CID 166322803
(2R,3R)-4-[6-(diethylamino)purin-9-yl]-2,3-dihydroxybutanoic acid
CID 154099172
2-[6-(dimethylamino)purin-9-yl]-N-(2,2-dimethylpropyl)acetamide
CID 146108059
5-(diaminomethylideneamino)-2-[2-[2-[6-(dimethylamino)purin-9-yl]ethoxy]ethoxycarbonylamino]pentanoic acid
CID 54559083
[(2S)-3-(6-benzoylimino-7H-purin-3-yl)-2-benzoyloxypropyl] benzoate
CID 135682580
N-benzyl-9-ethyl-N-methylpurin-6-amine
CID 163348599
5-[6-(dimethylamino)purin-9-yl]pent-3-yn-1-ol
CID 18687077
tert-butyl N-[9-[2-(diphenoxyphosphanylmethoxy)propyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
CID 144949246

Frequently Asked Questions

What is the IUPAC name of [1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate?
The IUPAC name of [1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate (CID 13123569) is [1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate.
What is the SMILES notation for [1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate?
The canonical SMILES for [1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate is CN(C)c1ncnc2c1ncn2CC(CN=[N+]=[N-])OC(=O)c1ccccc1.
What is the InChIKey of [1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate?
The InChIKey is UMWHGHNTUPLVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O2/c1-24(2)15-14-16(20-10-19-15)25(11-21-14)9-13(8-22-23-18)27-17(26)12-6-4-3-5-7-12/h3-7,10-11,13H,8-9H2,1-2H3.
What are the key properties of [1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate?
[1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate has a molecular weight of 366.39 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-azido-3-[6-(dimethylamino)purin-9-yl]propan-2-yl] benzoate is sourced from PubChem (CID 13123569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).