Geometry & MOs

Info

ID:

11969

PubChem CID:

124427

Reduced:

N6O8H22C27 (1)

Stoich.:

A6B8C22D27 (1)

Weight, g/mol:

558.149912

ΔHf, kcal/mol:

-157.72

Dipole, Da:

9.46

IP(EA), eV:

 -8.36(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-[(9-hydroxy-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1,6,8,11(19),13(18),14,16-heptaen-12-ylidene)amino]-3H-purin-6-one

Drug info:

PubChemData

Smile

COC1=CC=CC2=C1C(=NC3=NC(=O)C4=C(N3)N(C=N4)C5C[C@@H]([C@H](O5)CO)O)C6=C7C2=C8C(=CC7=C(N6)O)OCO8

DOS

IR

Vibrations