Geometry & MOs

Info

ID:

311592

PubChem CID:

126595408

Reduced:

P2S2O8N9C22H28 (1)

Stoich.:

A2B2C8D9E22F28 (1)

Weight, g/mol:

495.225702

ΔHf, kcal/mol:

-279.69

Dipole, Da:

11.72

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.906628

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(Z)-4-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)-2-methylidenebut-3-enyl]-4-phenoxyphenyl]oxane-3,4,5-triol

Drug info:

PubChemData

Smile

C1[C@H](O[C@H]([C@@H]1P(=S)(O)OCC2[C@H](C[C@@H](O2)N3C=CC4=C(N=CN=C43)N)O[P+](=O)S)N5C=NC6=C5NC(=NC6=O)N)CCO

DOS

IR

Vibrations