3-[(4-Amino-2-Methyl-5-Pyrimidinyl)Methyl]-2-(3-Carboxy-1-Hydroxypropyl)-5-(2-{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Ethyl)-4-Methyl-1,3-Thiazol-3-Ium

Molecule SVG Image

Properties Simple | Detailed

Formula C16H25N4O10P2S+
IUPAC Name (4s)-4-[(3r)-3-[(4-amino-2-methyl-pyrimidine-1,3-diium-5-id-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-thiazol-2-id-2-yl]-4-hydroxy-butanoic acid
Molecular Mass 527.403 g·mol−1
Heat of Formation -157.9 ± 16.7 kJ·mol−1
Dipole Moment 4.33 ± 1.08 D
Volume 503.38 Å 3
Surface Area 393.67 Å 2
HOMO Energy -7.64 ± 0.55 eV
LUMO Energy -2.07 ± eV
Point Group Symmetry C1
InChIKey ZWUKRGPVMMTMAF-LBPRGKRZSA-O
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements P S C O N