Regadenoson

C₁₅H₁₈N₈O₅CAS 313348-27-5390.36 g/mol

Open in Covalent MOL file

Alcohol Ether Primary amine

Properties

Molecular formula: C₁₅H₁₈N₈O₅
Molar mass: 390.36 g/mol
Exact mass: 390.1400 Da
logP: -1.86Crippen estimate
Polar surface area: 189.9 Å²
H-bond donors / acceptors: 5 / 10
Rotatable bonds: 4
Stereocentres: R, R, S, Rin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed66.7% of notifiers
H302 Harmful if swallowed33.3% of notifiers
H310 Fatal in contact with skin33.3% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H330 Fatal if inhaled66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H370 Causes damage to organs33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P316, P317, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

313348-27-5

SMILES

CN=C(O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1

InChIKey

LZPZPHGJDAGEJZ-AKAIJSEGSA-N

InChI

InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

Adenosine, 2-[4-[(methylamino)carbonyl]-1H-pyrazol-1-yl]-
2-[4-[(Methylamino)carbonyl]-1H-pyrazol-1-yl]adenosine
CVT 3146
Lexiscan
NQZ-021
CV 3146
Rapiscan

Work with Regadenoson

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

2-Chloroadenosine146-77-055 % similar Isoguanosine1818-71-955 % similar 2-Fluoroadenosine146-78-154 % similar Fludarabine21679-14-154 % similar 2-Iodoadenosine35109-88-754 % similar Adenosine, 2-chloro-, hydrate (2:1)81012-94-453 % similar Vidarabine5536-17-451 % similar Adenosine58-61-751 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook