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5-Deazariboflavin

CAT: 0572-TRC-D203220-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D203220-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
19342-73-5
Synonyms
D-Ribitol, 1-deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10(2H)-yl)-; Pyrimido[4,5-b]quinoline-2,4(3H,10H)-dione, 7,8-dimethyl-10-(D-ribo-2,3,4,5-tetrahydroxypentyl)- (8CI); 1-Deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol; Pyrimido[4,5-b]quinoline, D-ribitol deriv.; 5-Deazariboflavin; 5-Deazariboflavine; NCI 0112202; NSC 112202
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
Cc1cc2C=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
Molecular Formula
C18 H21 N3 O6
Molecular Weight
375.38
InChI
InChI=1S/C18H21N3O6/c1-8-3-10-5-11-16(19-18(27)20-17(11)26)21(12(10)4-9(8)2)6-13(23)15(25)14(24)7-22/h3-5,13-15,22-25H,6-7H2,1-2H3,(H,20,26,27)/t13-,14+,15-/m0/s1
Additionnal Information
IUPAC name: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pyrimido[4,5-b]quinoline-2,4-dione
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5-Deazariboflavin

deaza analog of riboflavin used to elucidate chemical role of the flavin coenzyme; structure

CAS Number19342-73-5
PubChem CID159867
IUPAC Name7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pyrimido[4,5-b]quinoline-2,4-dione
Molecular FormulaC18H21N3O6
Molecular Weight375.4
XLogP-0.9
Topological Polar Surface Area143
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity678
SMILES
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=C2)C[C@@H]([C@@H]([C@@H](CO)O)O)O
InChI
InChI=1S/C18H21N3O6/c1-8-3-10-5-11-16(19-18(27)20-17(11)26)21(12(10)4-9(8)2)6-13(23)15(25)14(24)7-22/h3-5,13-15,22-25H,6-7H2,1-2H3,(H,20,26,27)/t13-,14+,15-/m0/s1
InChIKey
XHELUUHUHSGXOC-ZNMIVQPWSA-N
Chemical Structure
2D Structure
2D structure of 5-Deazariboflavin
CAS: 19342-73-5
CID: 159867
Formula: C18H21N3O6
MW: 375.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight375.4
XLogP3-0.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass375.14303540
Monoisotopic Mass375.14303540
Topological Polar Surface Area143 Ų
Heavy Atom Count27
Formal Charge0
Complexity678
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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