Mrv0541 07101213512D
55 57 0 0 1 0 999 V2000
8.3325 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6725 -14.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0125 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6725 -13.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3113 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0750 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7763 -14.4375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.4775 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2200 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9213 -14.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.6225 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3650 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0663 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7675 -14.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5100 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2113 -14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9125 -14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6138 -14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3563 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0750 -13.2413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6225 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5100 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2113 -13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 -13.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9125 -15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1813 -14.4375 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.0063 -14.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1813 -15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3450 -11.5088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1700 -11.5088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.4175 -10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7575 -10.2300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0975 -10.7250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.2013 -10.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8500 -12.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6650 -12.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4900 -12.1688 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17.4900 -11.3438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3150 -12.1688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4900 -12.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6638 -9.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6638 -10.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1075 -10.4775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1075 -9.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3650 -9.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 -9.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2200 -9.6525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2200 -10.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 -10.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.9625 -8.4150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3563 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1813 -10.7250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.1813 -9.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0063 -10.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1813 -12.6225 0.0000 O 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
2 4 2 0 0 0 0
3 5 1 0 0 0 0
1 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
6 20 2 0 0 0 0
11 21 2 0 0 0 0
15 22 2 0 0 0 0
16 23 1 6 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
19 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 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
29 33 1 0 0 0 0
31 34 1 6 0 0 0
29 35 1 1 0 0 0
30 36 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 2 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
41 45 1 0 0 0 0
41 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
42 49 1 0 0 0 0
46 50 1 0 0 0 0
33 43 1 6 0 0 0
34 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
52 55 1 0 0 0 0
26 55 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB003556
> <DATABASE_NAME>
M2MDB
> <SMILES>
COC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N
> <INCHI_IDENTIFIER>
InChI=1S/C25H40N7O19P3S/c1-25(2,20(37)23(38)28-5-4-14(33)27-6-7-55-16(35)8-15(34)46-3)10-48-54(44,45)51-53(42,43)47-9-13-19(50-52(39,40)41)18(36)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,18-20,24,36-37H,4-10H2,1-3H3,(H,27,33)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,18-,19-,20+,24-/m1/s1
> <INCHI_KEY>
CHQAJZULNPRMEN-ITIYDSSPSA-N
> <FORMULA>
C25H40N7O19P3S
> <MOLECULAR_WEIGHT>
867.607
> <EXACT_MASS>
867.131252359
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
74.61164751929988
> <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)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(3-methoxy-3-oxopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.48
> <JCHEM_LOGP>
-6.937088367966353
> <ALOGPS_LOGS>
-2.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8334045176178528
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
389.9299999999999
> <JCHEM_REFRACTIVITY>
183.3212
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.96e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3R)-3-hydroxy-3-{[2-({2-[(3-methoxy-3-oxopropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23166
> <GENERIC_NAME>
malonyl-CoA methyl ester
$$$$