Mrv1652306222023482D
46 51 0 0 0 0 999 V2000
-6.4302 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4041 -0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6834 -2.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5766 -2.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2309 -1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0379 -1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2440 -1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8229 -1.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4504 -2.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9977 -1.8568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1578 -0.7008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.7367 -0.8501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.4904 -2.8266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2709 -2.2837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6179 -1.1025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3735 -0.7293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4138 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5888 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1599 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 -2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8984 -2.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 -2.8875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 -2.8875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 0 0 0 0
10 5 1 0 0 0 0
11 10 1 0 0 0 0
12 6 1 0 0 0 0
13 7 1 0 0 0 0
13 12 2 0 0 0 0
14 8 2 0 0 0 0
15 9 2 0 0 0 0
16 8 1 0 0 0 0
17 9 1 0 0 0 0
18 7 1 0 0 0 0
19 11 1 0 0 0 0
21 14 1 0 0 0 0
22 20 2 0 0 0 0
23 3 2 0 0 0 0
23 14 1 0 0 0 0
24 3 1 0 0 0 0
24 16 2 0 0 0 0
25 4 2 0 0 0 0
25 8 1 0 0 0 0
26 7 1 0 0 0 0
26 9 1 0 0 0 0
27 15 1 0 0 0 0
27 18 1 0 0 0 0
28 15 1 0 0 0 0
28 20 1 0 0 0 0
29 17 2 0 0 0 0
29 20 1 0 0 0 0
30 4 1 0 0 0 0
30 16 1 0 0 0 0
30 19 1 0 0 0 0
31 10 1 0 0 0 0
32 11 1 0 0 0 0
33 17 1 0 0 0 0
38 1 1 0 0 0 0
39 2 1 0 0 0 0
40 6 1 0 0 0 0
40 18 1 0 0 0 0
41 5 1 0 0 0 0
41 19 1 0 0 0 0
43 34 1 0 0 0 0
43 35 2 0 0 0 0
43 38 1 0 0 0 0
43 42 1 0 0 0 0
44 36 1 0 0 0 0
44 37 2 0 0 0 0
44 39 1 0 0 0 0
44 42 1 0 0 0 0
45 12 1 0 0 0 0
46 13 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001711
> <DATABASE_NAME>
M2MDB
> <SMILES>
NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC5NC6=C(NC5C(S)=C4S)C(O)=NC(=N)N6)C(O)C3O)C2=NC=N1
> <INCHI_IDENTIFIER>
InChI=1S/C20H26N10O12P2S2/c21-14-8-16(24-3-23-14)30(4-25-8)19-11(32)10(31)5(41-19)1-38-43(34,35)42-44(36,37)39-2-6-12(45)13(46)7-18(40-6)27-15-9(26-7)17(33)29-20(22)28-15/h3-7,10-11,18-19,26,31-32,45-46H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H4,22,27,28,29,33)
> <INCHI_KEY>
XJXFAXLUOKQPAQ-UHFFFAOYSA-N
> <FORMULA>
C20H26N10O12P2S2
> <MOLECULAR_WEIGHT>
724.558
> <EXACT_MASS>
724.06483075
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
62.78370306103884
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({2-amino-4-oxo-6,7-disulfanyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methoxy)[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
> <ALOGPS_LOGP>
-0.36
> <JCHEM_LOGP>
-5.492769565475622
> <ALOGPS_LOGS>
-2.43
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.186076212870294
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8526722877795905
> <JCHEM_PKA_STRONGEST_BASIC>
4.005858397898807
> <JCHEM_POLAR_SURFACE_AREA>
322.36999999999995
> <JCHEM_REFRACTIVITY>
169.254
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.72e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{2-amino-4-oxo-6,7-disulfanyl-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methoxy({[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21307
> <GENERIC_NAME>
Adenylated molybdopterin
$$$$