N(alpha)-dansyl-N(omega)-1,N(6)-etheno-ADP-ribosylarginine methyl ester
Basic information
- CAS
104257-22-9- Standard SMILES
COC(=O)C(CCCN=CNNC1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c3ncn3ccnc43)C(O)C2O)C(O)C1O)NS(=O)(=O)c1cccc2c(N(C)C)cccc12- InChIKey
VFVXKHQNVAJPJQ-UHFFFAOYSA-N- Molecular formula
- C36H48N10O17P2S
- Average molar mass
- 986.8 g/mol
- Monoisotopic mass
- 986.23948527
Overview
structure given in first source
Names & identifiers
- Preferred name
- N(alpha)-dansyl-N(omega)-1,N(6)-etheno-ADP-ribosylarginine methyl ester
- IUPAC
- methyl 5-[[2-[5-[[[(3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]hydrazinyl]methylideneamino]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate
- English name
- N(alpha)-dansyl-N(omega)-1,N(6)-etheno-ADP-ribosylarginine methyl ester
- Molecular formula
- C36H48N10O17P2S
- Molecular weight
- 986.835642
Names & synonyms
Adpr-dame104257-22-9N(alpha)-Dansyl-N(omega)-1,N(6)-etheno-ADP-ribosylarginine methyl esterRefChem:160827
Database identifiers
- CAS
104257-22-9- PubChem CID
- 196374
Properties
Computed structural properties
- XLogP
- -4.1
- Topological polar surface area
- 370 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 22
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,880
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Related reactions
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Compound notes
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