7-Deaza-7-iodo-2'-deoxyadenosine

C₁₁H₁₃IN₄O₃CAS 166247-63-8376.15 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Ether Primary amine

Properties

Molecular formula: C₁₁H₁₃IN₄O₃
Molar mass: 376.15 g/mol
Exact mass: 376.0032 Da
logP: 0.26Crippen estimate
Polar surface area: 106.4 Å²
H-bond donors / acceptors: 3 / 6
Rotatable bonds: 2
Stereocentres: 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 irritation50% of notifiers

Aggregated from 2 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

166247-63-8

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)I)CO)O

InChIKey

LIIIRHQRQZIIRT-XLPZGREQSA-N

InChI

InChI=1S/C11H13IN4O3/c12-5-2-16(8-1-6(18)7(3-17)19-8)11-9(5)10(13)14-4-15-11/h2,4,6-8,17-18H,1,3H2,(H2,13,14,15)/t6-,7+,8+/m0/s1

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Names and synonyms

1 names

5-Iodo-2'-deoxytubercidin

Work with 7-Deaza-7-iodo-2'-deoxyadenosine

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

5-Iodotubercidin24386-93-466 % similar Deoxyadenosine958-09-865 % similar 2'-Deoxyadenosine monohydrate16373-93-661 % similar 7-Deaza-7-iodo-2'-deoxyguanosine172163-62-160 % similar 8-Bromo-2'-deoxyadenosine14985-44-554 % similar 5-Iodo-2′-deoxyuridine54-42-252 % similar Ibacitabine611-53-052 % similar Deoxyinosine890-38-051 % similar

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

Elsewhere

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