2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol

C20H23N7O3 — CID 159920700

IUPAC2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ncn2C1OC(CNCCn2cnc3ccccc32)C(O)C1O
InChIInChI=1S/C20H23N7O3/c1-12-16-19(23-9-22-12)27(11-25-16)20-18(29)17(28)15(30-20)8-21-6-7-26-10-24-13-4-2-3-5-14(13)26/h2-5,9-11,15,17-18,20-21,28-29H,6-8H2,1H3
InChIKeyPWBRKEHTDVARBY-UHFFFAOYSA-N
MW409.45 g/mol
LogP0.39
Rot. Bonds6

About 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol

2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol (PubChem CID 159920700) has the molecular formula C20H23N7O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
PubChem CID159920700
Molecular FormulaC20H23N7O3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol
SMILESCc1ncnc2c1ncn2C1OC(CNCCn2cnc3ccccc32)C(O)C1O
InChIInChI=1S/C20H23N7O3/c1-12-16-19(23-9-22-12)27(11-25-16)20-18(29)17(28)15(30-20)8-21-6-7-26-10-24-13-4-2-3-5-14(13)26/h2-5,9-11,15,17-18,20-21,28-29H,6-8H2,1H3
InChIKeyPWBRKEHTDVARBY-UHFFFAOYSA-N
XLogP0.39
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol with MolForge

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Related Compounds

2-(6-aminopurin-9-yl)-5-[[2-(1-methylcarbazol-9-yl)ethylamino]methyl]oxolane-3,4-diol
CID 134460208
2-(4-chlorophenyl)-N-[[3,4-dihydroxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl]acetamide
CID 160915985
(2R,3S,4R)-2-[(3-aminopropylamino)methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol
CID 46876263
(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
2-(dichlorophosphoryloxymethyl)-5-(6-methylpurin-9-yl)oxolane-3,4-diol
CID 123301430
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(2-phenylbenzimidazol-1-yl)methyl]oxolane-3,4-diol
CID 58996867
ethyl 2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]acetate
CID 71045729
2-(2-tert-butyl-7-methylcarbazol-9-yl)-N-[2-[(6-methylpurin-9-yl)methoxy]ethyl]ethanamine;2-(2,5-dimethylcarbazol-9-yl)-N-[2-[(6-methylpurin-9-yl)methoxy]ethyl]ethanamine;2-(2-fluorocarbazol-9-yl)-N-[2-[(6-methylpurin-9-yl)methoxy]ethyl]ethanamine;methane;2-[[2-(2-methoxy-7-methylcarbazol-9-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol;2-(1-methylcarbazol-9-yl)-N-[2-[(6-methylpurin-9-yl)methoxy]ethyl]ethanamine;2-(2-methylcarbazol-9-yl)-N-[2-[(6-methylpurin-9-yl)methoxy]ethyl]ethanamine;2-(3-methylcarbazol-9-yl)-N-[2-[(6-methylpurin-9-yl)methoxy]ethyl]ethanamine
CID 158396011
(2R,4R,5R)-2-(6-anilinopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11957679
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[(3-hydroxyprop-2-enylamino)methyl]oxolane-3,4-diol
CID 70504483
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[(5-methyl-1,2-oxazol-3-yl)methylamino]methyl]oxolane-3,4-diol
CID 46902122
(2R,3R,4S,5S)-2-(6-methylpurin-9-yl)-5-(2H-thiet-2-yl)oxolane-3,4-diol
CID 69219762

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
The IUPAC name of 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol (CID 159920700) is 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol.
What is the SMILES notation for 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
The canonical SMILES for 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol is Cc1ncnc2c1ncn2C1OC(CNCCn2cnc3ccccc32)C(O)C1O.
What is the InChIKey of 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
The InChIKey is PWBRKEHTDVARBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3/c1-12-16-19(23-9-22-12)27(11-25-16)20-18(29)17(28)15(30-20)8-21-6-7-26-10-24-13-4-2-3-5-14(13)26/h2-5,9-11,15,17-18,20-21,28-29H,6-8H2,1H3.
What are the key properties of 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol?
2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol has a molecular weight of 409.45 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzimidazol-1-yl)ethylamino]methyl]-5-(6-methylpurin-9-yl)oxolane-3,4-diol is sourced from PubChem (CID 159920700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).