Nelarabine

C₁₁H₁₅N₅O₅CAS 121032-29-9297.27 g/mol

Open in Covalent MOL file

Alcohol Ether

Properties

Molecular formula: C₁₁H₁₅N₅O₅
Molar mass: 297.27 g/mol
Exact mass: 297.1073 Da
Melting point: 208–210 °C
logP: -2.14Crippen estimate
Polar surface area: 149.5 Å²
H-bond donors / acceptors: 5 / 8
Rotatable bonds: 3
Stereocentres: R, R, S, Sin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed16.7% of notifiers
H315 Causes skin irritation16.7% of notifiers
H319 Causes serious eye irritation16.7% of notifiers
H335 May cause respiratory irritation16.7% of notifiers
H341 Suspected of causing genetic defects66.7% of notifiers
H351 Suspected of causing cancer50% of notifiers
H360 May damage fertility or the unborn child16.7% of notifiers
H361 Suspected of damaging fertility or the unborn child50% of notifiers
H361fd Suspected of damaging fertility; Suspected of damaging the unborn child33.3% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure66.7% of notifiers
H413 May cause long lasting harmful effects to aquatic life33.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

121032-29-9

SMILES

COc1nc(=N)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

InChIKey

IXOXBSCIXZEQEQ-UHTZMRCNSA-N

InChI

InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

Weigh it out

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

Names and synonyms

8 names

9H-Purin-2-amine, 9-β-D-arabinofuranosyl-6-methoxy-
9-β-D-Arabinofuranosyl-6-methoxy-9H-purin-2-amine
506u
Nelzarabine
MAY
GW 506U78
Arranon
Atriance

Work with Nelarabine

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

Guanosine118-00-376 % similar 9-Beta-D-arabinofuranosylguanine38819-10-276 % similar Guanosine85-30-376 % similar Thioguanosine85-31-473 % similar 2-Amino-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-1,9-dihydro-6H-purin-6-one103884-98-663 % similar 3′-Deoxy-3′-fluoroguanosine123402-21-163 % similar 2-Amino-6-chloropurine riboside2004-07-161 % similar 2-Aminoadenosine2096-10-861 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3′-O-Methylguanosine10300-27-3 1-Methylguanosine2140-65-0 2′-O-Methylguanosine2140-71-8 N2-Methylguanosine2140-77-4 2′-C-Methylguanosine374750-30-8 9-[[2-(Acetyloxy)-1-(hydroxymethyl)ethoxy]methyl]-2-amino-1,9-dihydro-6H-purin-6-one88110-89-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook