Geometry & MOs

Info

ID:

297962

PubChem CID:

117636682

Reduced:

N5O11C25H39 (1)

Stoich.:

A5B11C25D39 (1)

Weight, g/mol:

585.264607

ΔHf, kcal/mol:

-488.22

Dipole, Da:

9.06

IP(EA), eV:

 -8.64(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl (5aS,6R,7R,8R,9aR)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydroxy-8-(hydroxymethyl)-4-oxo-5,5a,6,7,8,9a-hexahydro-1H-pyrano[3,2-g]pteridine-10-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1=NC2=C(C(=N1)OC(=O)OC(C)(C)C)N[C@H]3[C@H]([C@H]([C@H](O[C@H]3N2C(=O)OC(C)(C)C)CO)O)O

DOS

IR

Vibrations