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+

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

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

Benfotiamine22457-89-254 % similar Sulbutiamine3286-46-233 % similar Thiamine disulfide67-16-332 % similar

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

Elsewhere

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