Mrv1652303102016532D
44 48 0 0 1 0 999 V2000
15.9484 -12.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1234 -12.4972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3609 -11.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7109 -11.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9484 -11.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1234 -11.0683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.1678 -11.6112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2541 -10.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5004 -10.4552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3289 -9.6482 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5752 -9.3126 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.8809 -9.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6614 -8.4921 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4684 -8.3206 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.8040 -7.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9600 -6.7271 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.6244 -7.4807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2063 -6.3915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7137 -7.0626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2955 -5.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0483 -7.9401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8607 -9.7251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3609 -13.2116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4781 -4.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8106 -5.3060 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.1432 -5.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3257 -4.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5052 -4.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0203 -4.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1999 -4.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7873 -4.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6478 -3.5305 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.9804 -4.6866 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
13.8941 -3.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1229 -5.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3673 -5.2386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5826 -4.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9696 -5.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4111 -4.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1850 -5.2807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6265 -3.9217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.0135 -4.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2288 -4.2188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1411 -6.3426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
6 4 2 0 0 0 0
6 5 1 0 0 0 0
7 3 1 0 0 0 0
5 3 2 0 0 0 0
8 7 2 0 0 0 0
9 5 1 0 0 0 0
9 8 1 0 0 0 0
11 10 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 12 1 0 0 0 0
14 13 1 0 0 0 0
10 9 1 1 0 0 0
14 15 1 1 0 0 0
17 16 1 0 0 0 0
18 16 2 0 0 0 0
19 16 1 0 0 0 0
20 16 1 0 0 0 0
15 17 1 0 0 0 0
13 21 1 1 0 0 0
11 22 1 1 0 0 0
23 1 1 0 0 0 0
26 25 2 0 0 0 0
20 25 1 0 0 0 0
27 25 1 0 0 0 0
24 25 1 0 0 0 0
28 27 1 0 0 0 0
29 28 1 0 0 0 0
31 30 2 0 0 0 0
32 30 1 0 0 0 0
33 31 1 0 0 0 0
34 32 1 0 0 0 0
34 33 2 0 0 0 0
29 30 1 0 0 0 0
35 31 1 0 0 0 0
36 33 1 0 0 0 0
38 37 1 0 0 0 0
39 37 2 0 0 0 0
40 38 2 0 0 0 0
41 39 1 0 0 0 0
42 40 1 0 0 0 0
42 41 2 0 0 0 0
36 37 1 0 0 0 0
43 42 1 0 0 0 0
44 38 1 0 0 0 0
M CHG 1 33 1
M END
> <DATABASE_ID>
FDB029617
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C(CCOP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@@H](O)[C@H]2O)N2C=NC3=C2N=CN=C3N)SC=[N+]1CC1=CN=C(C)N=C1N
> <INCHI_IDENTIFIER>
InChI=1S/C22H29N9O10P2S/c1-11-15(44-10-30(11)6-13-5-25-12(2)29-19(13)23)3-4-38-42(34,35)41-43(36,37)39-7-14-17(32)18(33)22(40-14)31-9-28-16-20(24)26-8-27-21(16)31/h5,8-10,14,17-18,22,32-33H,3-4,6-7H2,1-2H3,(H5-,23,24,25,26,27,29,34,35,36,37)/p+1/t14-,17+,18+,22-/m1/s1
> <INCHI_KEY>
YLSJMTRFGUMRTH-HPXJRWHBSA-O
> <FORMULA>
C22H30N9O10P2S
> <MOLECULAR_WEIGHT>
674.54
> <EXACT_MASS>
674.131156939
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
60.5253365097458
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-({[({[(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)ethyl]-4-methyl-1,3-thiazol-3-ium
> <ALOGPS_LOGP>
-1.44
> <JCHEM_LOGP>
-8.141981058654844
> <ALOGPS_LOGS>
-3.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.1930889460193037
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8615773569983176
> <JCHEM_PKA_STRONGEST_BASIC>
5.550255047727386
> <JCHEM_POLAR_SURFACE_AREA>
277.2799999999999
> <JCHEM_REFRACTIVITY>
154.56209999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.56e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-{2-[({[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]ethyl}-4-methyl-1,3-thiazol-3-ium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029617
> <GENERIC_NAME>
Adenosine thiamine diphosphate
$$$$