N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide

C18H18ClFN6OSe — CID 140542197

IUPACN'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ncnc2c1ncn2[C@@H]1O[C@H](Cl)[C@H]([Se]c2ccccc2)[C@@H]1F
InChIInChI=1S/C18H18ClFN6OSe/c1-25(2)9-24-16-13-17(22-8-21-16)26(10-23-13)18-12(20)14(15(19)27-18)28-11-6-4-3-5-7-11/h3-10,12,14-15,18H,1-2H3/b24-9+/t12-,14+,15-,18+/m0/s1
InChIKeyYYMXOFAEGGGMJC-NHRYPLIGSA-N
MW467.79 g/mol
LogP2.30
Rot. Bonds5

About N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide

N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide (PubChem CID 140542197) has the molecular formula C18H18ClFN6OSe and a molecular weight of 467.79 g/mol. Its IUPAC name is N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
PubChem CID140542197
Molecular FormulaC18H18ClFN6OSe
Molecular Weight467.79 g/mol
Exact Mass468.04
IUPAC NameN'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ncnc2c1ncn2[C@@H]1O[C@H](Cl)[C@H]([Se]c2ccccc2)[C@@H]1F
InChIInChI=1S/C18H18ClFN6OSe/c1-25(2)9-24-16-13-17(22-8-21-16)26(10-23-13)18-12(20)14(15(19)27-18)28-11-6-4-3-5-7-11/h3-10,12,14-15,18H,1-2H3/b24-9+/t12-,14+,15-,18+/m0/s1
InChIKeyYYMXOFAEGGGMJC-NHRYPLIGSA-N
XLogP2.30
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.79
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide with MolForge

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Related Compounds

N'-[9-[(2R,3S)-3-fluoro-2,3-dihydrofuran-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 59157856
N'-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 54454886
N'-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 15477022
[(2R,3R,4R,5R)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[6-[(E)-dimethylaminomethylideneamino]purin-9-yl]oxolan-3-yl] acetate
CID 11017692
6-chloro-9-[(2R,3S,4R,5R)-4-fluoro-5-(phenylmethoxymethyl)-3-phenylselanyloxolan-2-yl]purine
CID 10697235
N'-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 101388879
N'-[9-[(2R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(1S)-1-ethoxyethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 159236977
N'-[9-[(1R,3S,4S)-4-ethyl-2,3-dihydroxycyclopentyl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 58492830
(E)-1-[(3R,5R)-4-fluoro-3-iodo-5-[6-[(triphenyl-λ5-phosphanylidene)amino]purin-9-yl]oxolan-2-yl]oxy-3-iodobut-2-en-2-ol
CID 130283626
(2S,3R,4S)-4-fluoro-3-hydroxy-5-(6-methylpurin-9-yl)oxolane-2-carboxylic acid
CID 118246302
[9-[(3S)-3-fluoro-2,3-dihydrofuran-2-yl]purin-6-yl]imino-triphenyl-λ5-phosphane
CID 129084461
N'-[9-[(2R,5R)-5-(hydroxymethyl)-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide
CID 154619250

Frequently Asked Questions

What is the IUPAC name of N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide (CID 140542197) is N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1ncnc2c1ncn2[C@@H]1O[C@H](Cl)[C@H]([Se]c2ccccc2)[C@@H]1F.
What is the InChIKey of N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?
The InChIKey is YYMXOFAEGGGMJC-NHRYPLIGSA-N. The full InChI is InChI=1S/C18H18ClFN6OSe/c1-25(2)9-24-16-13-17(22-8-21-16)26(10-23-13)18-12(20)14(15(19)27-18)28-11-6-4-3-5-7-11/h3-10,12,14-15,18H,1-2H3/b24-9+/t12-,14+,15-,18+/m0/s1.
What are the key properties of N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide?
N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide has a molecular weight of 467.79 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[9-[(2R,3R,4R,5R)-5-chloro-3-fluoro-4-phenylselanyloxolan-2-yl]purin-6-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 140542197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).