10-[(2R,3R,4R)-5-{[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-5-(2-methylpropanoyl)-2,...

General Information

Structure

Molecular Formula

C₃₁H₃₉N₉O₁₆P₂

Molecular Mass

855.639582

Exact Mass

855.19899947

Charge

InChI

InChI=1S/C31H39N9O16P2/c1-12(2)29(47)40-16-6-14(4)13(3)5-15(16)38(27-21(40)28(46)37-31(48)36-27)7-17(41)22(43)18(42)8-53-57(49,50)56-58(51,52)54-9-19-23(44)24(45)30(55-19)39-11-35-20-25(32)33-10-34-26(20)39/h5-6,10-12,17-19,22-24,30,41-45H,7-9H2,1-4H3,(H4-,32,33,34,37,46,48,49,50,51,52)/t17-,18-,19+,22-,23+,24-,30-/m1/s1

InChIKey

VVZGWZAMSAFRNS-UUVTYHGUSA-N

Canonic Smiles

O=c1[nH]c(=O)c2c(n1)n(C[C@H]([C@H]([C@@H](COP(=O)(O[P@@](=O)(OC[C@@H]1O[C@H]([C@@H]([C@H]1O)O)n1cnc3c1ncnc3N)O)[O-])O)O)O)c1c([n+]2C(=O)C(C)C)cc(c(c1)C)C

Isomeric Smiles

CC(C)C(=O)[n+]1c2c(=O)[nH]c(=O)nc2n(C[C@@H](O)[C@@H](O)[C@H](O)COP(=O)([O-])O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2cnc3c2ncnc3N)c2cc(C)c(C)cc12

Calculated Properties

JChem

Acid pKa

1.7855699

H Acceptors

H Donor

LogD (pH = 5.5)

-5.056291

LogD (pH = 7.4)

-6.118511

Log P

-5.3782954

Molar Refractivity

193.6622

Polarizability

75.61524

Polar Surface Area

366.97

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

0.26

LOG S

-2.76

Solubility (Water)

1.56e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

10-[(2R,3R,4R)-5-{[(S)-({[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-5-(2-methylpropanoyl)-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-5-ium

Synonyms

Flavin-Adenine Dinucleotide-N5-Isobutyl Ketone

IUPAC Traditional name

10-[(2R,3R,4R)-5-{[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato)]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-5-(2-methylpropanoyl)-2,4-dioxo-3H-benzo[g]pteridin-5-ium

Names and Identifiers

Registration numbers

PubChem CID

46936706

PubChem SID

46508848160966643

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available