Geometry & MOs

Info

ID:

15651

PubChem CID:

446776

Reduced:

P2S2N10O13C20H26 (1)

Stoich.:

A2B2C10D13E20F26 (1)

Weight, g/mol:

740.059747

ΔHf, kcal/mol:

-526.84

Dipole, Da:

11.59

IP(EA), eV:

 -8.4(-1.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[[(5aR,8R,9aR)-2-amino-4-oxo-6,7-bis(sulfanyl)-1,5a,8,9a-tetrahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-7,8-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

Drug info:

PubChemData

Smile

C1NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C(=C([C@H]5[C@@H](O4)N=C6C(=N5)C(=O)N=C(N6)N)S)S)O)O)NC(=NC2=O)N

DOS

IR

Vibrations