Mrv0541 02231219052D
44 46 0 0 1 0 999 V2000
1.5579 2.8247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 2.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2138 1.3953 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5579 3.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1172 3.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 2.4049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5370 1.8869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9681 0.6240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8394 4.0762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 4.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 2.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1361 1.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1285 0.6240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4520 -0.0416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3159 3.6565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6050 4.8892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9037 1.6487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 0.0340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 1.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3427 1.1041 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.3427 -0.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3351 1.9360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1670 1.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3351 -2.3141 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.4806 -2.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3503 -3.2860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1633 -2.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7697 -1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0587 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 -1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0663 -3.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0777 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 -1.0663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0777 -1.8869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 -3.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7885 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5033 -1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 -1.8869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2141 -3.1196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6396 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3505 -1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0652 -2.2991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 1 1 1 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 6 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
12 17 1 1 0 0 0
13 18 1 6 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
5 9 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022585
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCS
> <INCHI_IDENTIFIER>
InChI=1S/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16?,20-/m1/s1
> <INCHI_KEY>
KDTSHFARGAKYJN-DRCCLKDXSA-N
> <FORMULA>
C21H35N7O13P2S
> <MOLECULAR_WEIGHT>
687.554
> <EXACT_MASS>
687.148877955
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
62.511555462818166
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <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}(hydroxy)phosphoryl)oxy][3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid
> <ALOGPS_LOGP>
-0.98
> <JCHEM_LOGP>
-5.9076537384858065
> <ALOGPS_LOGS>
-2.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.67370554197563
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8645139120142344
> <JCHEM_PKA_STRONGEST_BASIC>
4.996844040758531
> <JCHEM_POLAR_SURFACE_AREA>
300.0299999999999
> <JCHEM_REFRACTIVITY>
151.86729999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.56e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022585
> <GENERIC_NAME>
Dephospho-CoA
$$$$