1-Deaza-fad
Basic information
- CAS
57818-88-9- Standard SMILES
Cc1cc2cc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C- InChIKey
GLDULYQMIPGSPD-AUSFFQRRSA-N- Molecular formula
- C28H34N8O15P2
- Average molar mass
- 784.6 g/mol
- Monoisotopic mass
- 784.1618864
Overview
RN & N1 from 9th CI Form Index; cpd not in Chemline 7/14/83
Names & identifiers
- Preferred name
- 1-Deaza-fad
- IUPAC
- [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphate
- English name
- 1-deaza-FAD
- Molecular formula
- C28H34N8O15P2
- Molecular weight
- 784.56
Names & synonyms
1-Deaza-fadDeazafad57818-88-95-Deazariboflavin-5'-diphosphateAdenosine 5'-(trihydrogen diphosphate), 5-5'-ester with 1-deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxopyrimido(4,5-b)quinolin-10(2H)-yl)-D-ribitol5-DeazaFAD5-deaza-FADRefChem:75538[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10-yl)-2,3,4-trihydroxypentyl] hydrogen phosphateorb1698873AKOS040749896T29296
Show more names
1Deazafad,1 Deaza fadAdenosine 5'-(trihydrogen diphosphate), P'→5-ester with 1-deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol(1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-{1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0,4,9]octacos-18-ene-2,3,10,16-tetrone
Properties
Computed structural properties
- XLogP
- -4.5
- Topological polar surface area
- 344 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 13
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,560
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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