Geometry & MOs

Info

ID:

310258

PubChem CID:

126577454

Reduced:

N8O19C123H210 (1)

Stoich.:

A8B19C123D210 (1)

Weight, g/mol:

551.358388

ΔHf, kcal/mol:

-1213.18

Dipole, Da:

8.79

IP(EA), eV:

 -9.17(0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

C[C@H](CCC(=O)NCCCCC(C(=O)NCCCCN(CCCNC(=O)C(CCCCNC(=O)CC[C@@H](C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C)NC(=O)CC[C@@H](C)C5CCC6C5(C(CC7C6C(CC8C7(CCC(C8)O)C)O)O)C)C(=O)CCCCCCCN)NC(=O)CC[C@@H](C)C9CCC1C9(C(CC2C1C(CC1C2(CCC(C1)O)C)O)O)C)C1CCC2C1(C(CC1C2C(CC2C1(CCC(C2)O)C)O)O)C

DOS

IR

Vibrations