Namodenoson

C₁₈H₁₈ClIN₆O₄CAS 163042-96-4544.73 g/mol

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Alcohol Amide Aryl halide Ether Secondary amine

Properties

Molecular formula: C₁₈H₁₈ClIN₆O₄
Molar mass: 544.73 g/mol
Exact mass: 544.0123 Da
logP: 1.06Crippen estimate
Polar surface area: 134.4 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 5
Stereocentres: S, S, R, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

163042-96-4

SMILES

CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)Cl)NCC4=CC(=CC=C4)I)O)O

InChIKey

IPSYPUKKXMNCNQ-PFHKOEEOSA-N

InChI

InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1

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Names and synonyms

1 names

1-[2-Chloro-6-[[(3-iodophenyl)methyl]amino]-9H-purin-9-yl]-1-deoxy-N-methyl-beta-D-ribofuranuronamide

Work with Namodenoson

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzyladenosine4294-16-040 % similar (2R,3R,4S,5R)-2-(2,6-Dichloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol13276-52-339 % similar 2-Chloroadenosine146-77-037 % similar N2-(2-Methylpropanoyl)-guanosine64350-24-936 % similar Adenosine, 2-chloro-, hydrate (2:1)81012-94-436 % similar 5'-Sulfamoyl-2-chloroadenosine66522-52-935 % similar Kinetin riboside4338-47-034 % similar N6-Methyladenosine1867-73-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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