Geometry & MOs

Info

ID:

180674

PubChem CID:

76667831

Reduced:

S3N10O19H44C51 (1)

Stoich.:

A3B10C19D44E51 (1)

Weight, g/mol:

1198.210283

ΔHf, kcal/mol:

-545.16

Dipole, Da:

21.09

IP(EA), eV:

 -9.56(-2.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[4-(3-amino-6-methylidene-4,5-disulfoxanthen-9-yl)-3-carboxybenzoyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-7-[[4-[(2-amino-4-oxo-4aH-pteridin-6-yl)methylamino]benzoyl]amino]-4-oxooctanedioic acid

Drug info:

PubChemData

Smile

C=C1C=CC2=C(C3=C(C(=C(C=C3)N)S(=O)(=O)[O-])OC2=C1S(=O)(=O)[O-])C4=C(C=C(C=C4)C(=O)NCCN5C(=O)CC(C5=O)SCC(CC(=O)CCC(C(=O)O)NC(=O)C6=CC=C(C=C6)NCC7=NC8C(=NC(=NC8=O)N)N=C7)C(=O)O)C(=O)O

DOS

IR

Vibrations