Mrv0541 02231219082D
69 74 0 0 1 0 999 V2000
8.3617 -9.2096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6153 -9.9947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4403 -9.9962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6966 -9.2120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0301 -8.7259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 -10.6613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6932 -10.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5776 -8.9532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3248 -8.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4998 -8.1680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2428 -8.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9089 -9.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4882 -9.2867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3997 -10.1070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0658 -10.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8204 -10.2602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8221 -8.8000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.7292 -8.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7572 -9.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5843 -10.5124 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.1963 -11.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3693 -10.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0764 -10.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9814 -10.8120 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.1544 -10.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5935 -11.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7664 -10.5585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3786 -11.1116 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
14.9906 -11.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7757 -11.4112 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.3878 -11.9644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1728 -11.7108 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.7850 -12.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5700 -12.0104 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
14.5515 -10.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1636 -10.8581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9487 -10.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.5608 -11.1577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3459 -10.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.7430 -11.2038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9579 -11.4573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1821 -12.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3551 -11.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9672 -12.3101 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.1402 -11.5034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.5793 -12.8632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3643 -12.6097 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.5373 -11.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.9765 -13.1628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7523 -12.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.1494 -12.3562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7615 -12.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3736 -13.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2859 -14.2827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.0389 -14.6196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.5920 -14.0076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.1808 -13.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.5706 -14.6939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.2090 -15.4269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.4124 -14.0953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.9066 -14.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.8769 -14.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9823 -13.7646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0772 -13.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5985 -15.8974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.2606 -16.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2309 -16.4311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.5391 -15.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.5093 -15.2842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 1 1 0 0 0 0
2 6 1 1 0 0 0
3 7 1 1 0 0 0
1 8 1 6 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 8 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 12 1 0 0 0 0
13 17 1 0 0 0 0
4 18 1 6 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 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
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
28 35 1 0 0 0 0
28 36 2 0 0 0 0
30 37 1 0 0 0 0
30 38 2 0 0 0 0
32 39 1 0 0 0 0
34 40 1 0 0 0 0
32 41 2 0 0 0 0
34 42 1 0 0 0 0
34 43 2 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 49 1 0 0 0 0
44 50 2 0 0 0 0
47 51 2 0 0 0 0
49 52 1 0 0 0 0
52 53 1 1 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 53 1 0 0 0 0
54 58 1 6 0 0 0
55 59 1 6 0 0 0
56 60 1 1 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
62 63 1 0 0 0 0
63 64 2 0 0 0 0
64 60 1 0 0 0 0
61 65 1 0 0 0 0
65 66 2 0 0 0 0
66 67 1 0 0 0 0
67 68 2 0 0 0 0
68 62 1 0 0 0 0
68 69 1 0 0 0 0
M END
> <DATABASE_ID>
FDB022627
> <DATABASE_NAME>
foodb
> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1OC(COP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=CN=C3N)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32N10O31P8/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(53-19)1-51-62(35,36)55-64(39,40)57-66(43,44)59-68(47,48)61-69(49,50)60-67(45,46)58-65(41,42)56-63(37,38)52-2-8-12(32)14(34)20(54-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-34H,1-2H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H2,21,23,25)(H2,22,24,26)/t7-,8?,11-,12-,13-,14-,19-,20-/m1/s1
> <INCHI_KEY>
KNWWPGOAVAWQPI-KEQCZIJCSA-N
> <FORMULA>
C20H32N10O31P8
> <MOLECULAR_WEIGHT>
1156.3066
> <EXACT_MASS>
1155.913586452
> <JCHEM_ACCEPTOR_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
83.853713155346
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[({[({[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid
> <ALOGPS_LOGP>
1.08
> <JCHEM_LOGP>
-6.361545336333332
> <ALOGPS_LOGS>
-2.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8
> <JCHEM_PKA>
0.6063622418216519
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.10167319403770847
> <JCHEM_POLAR_SURFACE_AREA>
620.0899999999999
> <JCHEM_REFRACTIVITY>
209.59539999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.48e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy({[({[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022627
> <GENERIC_NAME>
Adenosine octaphosphate
$$$$