Geometry & MOs

Info

ID:

328260

PubChem CID:

126700427

Reduced:

SN6O11C41H48 (1)

Stoich.:

AB6C11D41E48 (1)

Weight, g/mol:

422.145101

ΔHf, kcal/mol:

-363.15

Dipole, Da:

9.13

IP(EA), eV:

 -8.06(-1.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[(3S)-2,6-dioxooxan-3-yl]benzamide

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)C5C(=O)OC)CCC(=O)N[C@@H](CC(=O)NCCS(=O)(=O)O)C(=O)O)C)C)C(=O)C)C

DOS

IR

Vibrations