Mrv1652306222023432D
60 65 0 0 1 0 999 V2000
5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8871 10.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2465 11.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 8.6625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5522 11.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1839 8.3269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7359 8.9400 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3059 11.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4660 10.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3234 9.6545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3921 12.5562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9733 11.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1334 10.0948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7985 11.7357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6590 10.4082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3554 7.5200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5564 8.8538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1118 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4618 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 6.2980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 7.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5165 9.4830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 5.7750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 7.0125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4734 7.8386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9808 8.1134 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1853 9.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8043 10.2957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 1 1 0 0 0 0
10 3 2 0 0 0 0
11 2 1 0 0 0 0
11 4 2 0 0 0 0
11 10 1 0 0 0 0
12 3 1 0 0 0 0
13 4 1 0 0 0 0
13 12 2 0 0 0 0
14 5 1 0 0 0 0
15 6 1 0 0 0 0
16 7 1 1 0 0 0
19 14 1 0 0 0 0
19 15 1 0 0 0 0
20 16 1 0 0 0 0
21 20 1 0 0 0 0
22 17 2 0 0 0 0
23 17 1 0 0 0 0
24 18 2 0 0 0 0
25 18 1 0 0 0 0
26 21 1 0 0 0 0
28 22 1 0 0 0 0
29 8 2 0 0 0 0
29 22 1 0 0 0 0
30 8 1 0 0 0 0
30 23 2 0 0 0 0
31 9 2 0 0 0 0
31 17 1 0 0 0 0
32 12 1 0 0 0 0
32 18 1 0 0 0 0
33 24 1 0 0 0 0
33 27 2 0 0 0 0
34 25 2 0 0 0 0
34 27 1 0 0 0 0
35 5 1 0 0 0 0
35 13 1 0 0 0 0
35 24 1 0 0 0 0
36 9 1 0 0 0 0
36 23 1 0 0 0 0
26 36 1 1 0 0 0
14 37 1 6 0 0 0
15 38 1 6 0 0 0
19 39 1 1 0 0 0
20 40 1 6 0 0 0
21 41 1 6 0 0 0
42 25 1 0 0 0 0
43 27 1 0 0 0 0
48 6 1 0 0 0 0
49 7 1 0 0 0 0
50 16 1 0 0 0 0
50 26 1 0 0 0 0
52 44 1 0 0 0 0
52 45 2 0 0 0 0
52 48 1 0 0 0 0
52 51 1 0 0 0 0
53 46 1 0 0 0 0
53 47 2 0 0 0 0
53 49 1 0 0 0 0
53 51 1 0 0 0 0
14 54 1 6 0 0 0
15 55 1 6 0 0 0
16 56 1 6 0 0 0
19 57 1 1 0 0 0
20 58 1 1 0 0 0
21 59 1 1 0 0 0
26 60 1 6 0 0 0
M END
> <DATABASE_ID>
FDB022483
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](O)(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)[C@@]([H])(O)[C@@]([H])(O)CN1C2=C(NC3=C1N=C(O)N=C3O)C=C(C)C(C)=C2
> <INCHI_IDENTIFIER>
InChI=1S/C27H35N9O15P2/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/h3-4,8-9,14-16,19-21,26,32,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H2,33,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1
> <INCHI_KEY>
YPZRHBJKEMOYQH-UYBVJOGSSA-N
> <FORMULA>
C27H35N9O15P2
> <MOLECULAR_WEIGHT>
787.5656
> <EXACT_MASS>
787.172784519
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
88
> <JCHEM_AVERAGE_POLARIZABILITY>
69.68624254083198
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
> <ALOGPS_LOGP>
-0.23
> <JCHEM_LOGP>
-4.754266277947068
> <ALOGPS_LOGS>
-2.37
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1874000191902
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8536781846381398
> <JCHEM_PKA_STRONGEST_BASIC>
4.009017835067944
> <JCHEM_POLAR_SURFACE_AREA>
355.7599999999999
> <JCHEM_REFRACTIVITY>
188.7976
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.39e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
fadh(.)
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022483
> <GENERIC_NAME>
FADH
$$$$