BIAdb Kadil 2490

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BIAdb Kadil 2490
Systematic (IUPAC) name
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propane-1-sulfonic acid
Identifiers
CAS number	?
ATC code	?
PubChem	204805
Chemical data
Formula	C₃₀H₃₅N₅O₉S
Mol. mass	641.692
SMILES	eMolecules & PubChem
Pharmacokinetic data
Bioavailability	?
Metabolism	?
Half life	?
Excretion	?
Therapeutic considerations
Pregnancy cat.	?
Legal status
Routes	?

[edit] Description

N/A

Unknown

*Molecular Weight

641.692

*Exact Mass

641.215548

*Molecular Formula

C₃₀H₃₅N₅O₉S

*IUPAC NAME

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propane-1-sulfonic acid

*Canonical Smiles

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCS(=O)(=O)O.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC

*Isomeric Smiles

N/A

*XLogP

N/A

*Hydrogen bond donor

1

*Hydrogen bond acceptor

11

*Rotational Bond Count

10

*Topological Polar Surface Area

163