Mrv0541 08141218172D
59 61 0 0 0 0 999 V2000
-1.8844 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4024 -0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1376 -1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5989 -0.5153 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1169 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5458 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9748 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0308 -0.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6851 0.3051 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4921 0.4767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1169 0.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9748 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2771 0.2891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6893 0.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6982 0.4384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5458 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9046 -0.2378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4037 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8583 1.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1182 -0.9278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7721 2.4149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9445 -0.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2603 0.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2603 -0.9278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6893 -0.9278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1909 1.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4037 0.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6120 1.2589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7251 -0.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0720 0.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8276 1.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6893 1.5472 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.4519 0.1029 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.0430 -0.2134 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.8680 -1.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5610 -0.2134 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.3860 -1.6423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6880 -0.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 -0.9278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3525 -0.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2590 -1.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4555 -0.9278 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.9735 -0.9278 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2.4024 0.7222 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 1.5472 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10.4753 0.0000 0.0000 Mo 0 2 0 0 0 0 0 0 0 0 0 0
0.0000 -3.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2393 -3.2923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1024 0.1435 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4024 -0.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5458 1.1347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7452 -0.4590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8602 0.2907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 1.1178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6270 0.7970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5458 -1.3403 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 0.5660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 1 0 0 0
5 2 1 0 0 0 0
9 4 1 0 0 0 0
10 9 1 0 0 0 0
11 5 1 0 0 0 0
12 6 1 0 0 0 0
12 11 2 0 0 0 0
13 7 2 0 0 0 0
14 8 1 0 0 0 0
15 7 1 0 0 0 0
16 8 1 0 0 0 0
17 6 1 0 0 0 0
18 10 1 0 0 0 0
21 19 2 0 0 0 0
22 20 2 0 0 0 0
23 3 2 0 0 0 0
23 8 1 0 0 0 0
24 6 1 0 0 0 0
24 7 1 0 0 0 0
25 13 1 0 0 0 0
25 17 1 0 0 0 0
26 13 1 0 0 0 0
26 19 1 0 0 0 0
27 14 1 0 0 0 0
27 20 1 0 0 0 0
28 15 2 0 0 0 0
28 19 1 0 0 0 0
29 16 2 0 0 0 0
29 20 1 0 0 0 0
30 3 1 0 0 0 0
30 14 1 0 0 0 0
18 30 1 1 0 0 0
9 31 1 6 0 0 0
10 32 1 6 0 0 0
33 15 1 0 0 0 0
34 16 1 0 0 0 0
39 1 1 0 0 0 0
40 2 1 0 0 0 0
41 5 1 0 0 0 0
41 17 1 0 0 0 0
42 4 1 0 0 0 0
42 18 1 0 0 0 0
44 35 1 0 0 0 0
44 36 2 0 0 0 0
44 39 1 0 0 0 0
44 43 1 0 0 0 0
45 37 1 0 0 0 0
45 38 2 0 0 0 0
45 40 1 0 0 0 0
45 43 1 0 0 0 0
46 11 1 0 0 0 0
47 12 1 0 0 0 0
4 51 1 6 0 0 0
52 5 1 0 0 0 0
53 6 1 0 0 0 0
54 8 1 0 0 0 0
9 55 1 1 0 0 0
10 56 1 1 0 0 0
57 14 1 0 0 0 0
58 17 1 0 0 0 0
18 59 1 6 0 0 0
M CHG 5 33 -1 34 -1 35 -1 37 -1 48 2
M END
> <DATABASE_ID>
M2MDB001713
> <DATABASE_NAME>
M2MDB
> <SMILES>
O.O.[Mo++].[H][C@]1(COP([O-])(=O)OP([O-])(=O)OCC2([H])OC3([H])NC4=C(NC3([H])C(S)=C2S)C([O-])=NC(=N)N4)O[C@@]([H])(N2C=NC3([H])C([O-])=NC(=N)NC23[H])[C@]([H])(O)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C20H28N10O13P2S2.Mo.2H2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,8-10,14,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;2*1H2/q;+2;;/p-4
> <INCHI_KEY>
PNPXRABSZIPVFU-UHFFFAOYSA-J
> <FORMULA>
C20H28MoN10O15P2S2
> <MOLECULAR_WEIGHT>
870.51
> <EXACT_MASS>
871.970632526
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
62.59462070631882
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
molybdenum(2+) ion 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[({[({2-imino-4-oxido-6,7-disulfanyl-1H,2H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methyl phosphonato)oxy]phosphinato}oxy)methyl]oxolan-2-yl]-2-imino-3,4,5,9-tetrahydro-2H-purin-6-olate dihydrate
> <JCHEM_LOGP>
-4.871870972371974
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
1.972553664443045
> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.266017625588323
> <JCHEM_PKA_STRONGEST_BASIC>
15.301031642698163
> <JCHEM_POLAR_SURFACE_AREA>
349.1300000000001
> <JCHEM_REFRACTIVITY>
209.13500000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
molybdenum(2+) ion 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[({2-imino-4-oxido-6,7-disulfanyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methyl phosphonato)oxyphosphinato]oxy}methyl)oxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-olate dihydrate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21310
> <GENERIC_NAME>
Bis-molybdopterin guanine dinucleotide
$$$$