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C27H33N9O15P2CAS 146-14-5785.56 g/mol

Open in Covalent MOL file
NOHNONNOHHOHOOPOHOOPOHOOONNNH2NNOHHO
AlcoholEtherPhenolPhosphatePrimary amine

Properties

Molecular formula
C27H33N9O15P2
Molar mass
785.56 g/mol
Exact mass
785.1571 Da
logP
-2.01Crippen estimate
Polar surface area
363.2 Ų
H-bond donors / acceptors
9 / 20
Rotatable bonds
13
Stereocentres
S, S, R, R, R, R, Sin SMILES atom order

Identifiers

CAS number
146-14-5
SMILES
Cc1cc2nc3c(O)nc(=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
VWWQXMAJTJZDQX-UYBVJOGSSA-N
InChI
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

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Names and synonyms

19 names · show all
  • Riboflavin 5′-(trihydrogen diphosphate), P′→5′-ester with adenosine
  • Adenosine 5′-(trihydrogen pyrophosphate), 5′→5′-ester with riboflavine
  • Riboflavine, 5′-ester with adenosine 5′-diphosphate
  • Benzo[g]pteridine, riboflavin 5′-(trihydrogen diphosphate) deriv.
  • Adenine-riboflavine dinucleotide
  • Riboflavin 5′-adenosine diphosphate
  • Adenine-flavine dinucleotide
  • Flavine-adenine dinucleotide
  • Riboflavine-adenine dinucleotide
  • Flavine adenosine diphosphate
  • Adenine-flavin dinucleotide
  • Flavin-adenine dinucleotide
  • Riboflavin-adenine dinucleotide
  • Adenine-riboflavin dinucleotide
  • Flavinat
  • Flavitan
  • Fademin
  • NSC 112207
  • Flavin adenin dinucleotide

Work with Fad

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Similar compounds

Flavin adenine dinucleotide sodium salt84366-81-483 % similar Adenosine triphosphate56-65-556 % similar Riboflavin sodium phosphate130-40-556 % similar Adenosine diphosphate58-64-055 % similar Riboflavin83-88-551 % similar Inosine 5′-diphosphate disodium salt54735-61-448 % similar Cyclic adenosine monophosphate60-92-447 % similar Vidarabine phosphate29984-33-647 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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