Geometry & MOs

Info

ID:	132501
PubChem CID:	51371159
Reduced:	P2N4O11C14H27 (1)
Stoich.:	A2B4C11D14E27 (1)
Weight, g/mol:	309.138522
ΔH_f, kcal/mol:	-559.73
Dipole, Da:	10.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755870
Charge, e:	-1

Chem-info

IUPAC name:

3-methyl-7-[(4-methylcyclohexyl)methyl]-2-oxo-8-sulfanylidene-4,9-dihydro-1H-purin-6-olate

Drug info:

PubChemData

Smile

C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=NC2=O)N)O)O

DOS

IR

Vibrations