Mrv1572004221605382D          

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M  END
> <DATABASE_ID>
CHEM019336

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](COC(=O)CCC)(OC(=O)CCC)[C@@]([H])(OC(=O)CCC)[C@]([H])(CN1C2=C(C=C(C)C(C)=C2)N=C2C(O)=NC(=O)N=C12)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1

> <INCHI_KEY>
MJNIWUJSIGSWKK-BBANNHEPSA-N

> <FORMULA>
C33H44N4O10

> <MOLECULAR_WEIGHT>
656.733

> <EXACT_MASS>
656.305743633

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.04375692034415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S)-1,2,4-tris(butanoyloxy)-5-{4-hydroxy-7,8-dimethyl-2-oxo-2H,10H-benzo[g]pteridin-10-yl}pentan-3-yl butanoate

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
5.795880233666665

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.288740074967206

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6640642982403695

> <JCHEM_POLAR_SURFACE_AREA>
182.81999999999994

> <JCHEM_REFRACTIVITY>
170.10770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hibon

> <JCHEM_VEBER_RULE>
0

> <NAME>
Riboflavin tetrabutyrate

> <CAS>
752-56-7

> <SYNONYMS>
Riboflavine 2',3',4',5'-tetrabutanoate

$$$$