Geometry & MOs

Info

ID:

15588

PubChem CID:

445045

Reduced:

P2N9O15C27H34 (1)

Stoich.:

A2B9C15D27E34 (1)

Weight, g/mol:

786.16496

ΔHf, kcal/mol:

-678.74

Dipole, Da:

11.04

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.164343

Charge, e:

 1

Chem-info

IUPAC name:

[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1H-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C)[N+](=C3C(=N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@@H]([C@@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O

DOS

IR

Vibrations