Geometry & MOs

Info

ID:

15711

PubChem CID:

447779

Reduced:

P4N7C20O20H29 (1)

Stoich.:

A4B7C20D20E29 (1)

Weight, g/mol:

811.041784

ΔHf, kcal/mol:

-1069.28

Dipole, Da:

5.08

IP(EA), eV:

 -9.36(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate

Drug info:

PubChemData

Smile

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O

DOS

IR

Vibrations