S-(2-(N-((4-Amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) 3-phenylprop-2-enethioate

C₂₁H₂₅N₄O₆PSCAS 751-21-3492.49 g/mol

Open in Covalent MOL file

Alkene Amide Phosphate Primary amine Sulfide

Properties

Molecular formula: C₂₁H₂₅N₄O₆PS
Molar mass: 492.49 g/mol
Exact mass: 492.1232 Da
logP: 3.03Crippen estimate
Polar surface area: 155.9 Å²
H-bond donors / acceptors: 3 / 8
Rotatable bonds: 11
Double bonds: E, EE/Z, in SMILES order

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage100% of notifiers
H412 Harmful to aquatic life with long lasting effects100% of notifiers

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

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P501

Identifiers

CAS number

751-21-3

SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\CCOP(=O)(O)O)/SC(=O)/C=C/C2=CC=CC=C2)/C

InChIKey

LHNAQHBDWJZZKV-AUKAFYEZSA-N

InChI

InChI=1S/C21H25N4O6PS/c1-15(25(14-26)13-18-12-23-16(2)24-21(18)22)19(10-11-31-32(28,29)30)33-20(27)9-8-17-6-4-3-5-7-17/h3-9,12,14H,10-11,13H2,1-2H3,(H2,22,23,24)(H2,28,29,30)/b9-8+,19-15+

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 2H), 8.42 (s, 1H), 8.05 (s, 1H), 7.64 (d, J = 16.8 Hz, 1H), 7.42 (m, J = 7.7, 1.6 Hz, 2H), 7.33 (m, J = 7.7 Hz, 2H), 7.26 (m, J = 7.7, 1.6 Hz, 1H), 6.39 (d, J = 16.8 Hz, 1H), 4.37 (s, 2H), 4.20 (t, J = 7.0 Hz, 2H), 3.60 (br s, 2H), 2.55 (s, 3H), 2.54 (t, J = 7.0 Hz, 2H), 1.71 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 190.7, 173.6, 166.7, 162.6, 156.2, 142.8, 137.5, 128.4, 127.7, 126.1, 120.4, 118.6, 115.7, 108.4, 70.2, 44.8, 32.8, 23.2, 17.2.

[M + H]+

[M + H]+ Calcd for C21H26N4O6PS 493.1305

[M + Na]+

[M + Na]+ Calcd for C21H25N4NaO6PS 515.1125

[M − H]−

[M − H]− Calcd for C21H24N4O6PS 491.1160

Elemental analysis

Anal. Calcd for C21H25N4O6PS: C, 51.22; H, 5.12; N, 11.38; S, 6.51.