Structure #1
Mrv0541 02241207092D
47 51 0 0 0 0 999 V2000
-10.4658 -1.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5498 -4.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8061 -8.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5841 -11.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7122 -1.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4635 -3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1387 -8.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2934 -0.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3145 -11.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3541 -8.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8692 -9.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0447 -2.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1310 -2.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0470 -0.6535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3145 -10.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2071 0.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -11.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3541 -9.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6282 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8856 -10.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2957 1.1369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1711 -10.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.1333 -1.4739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 -11.8347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6259 -0.8028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-11.7145 -0.1685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -10.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.8746 0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8856 -11.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 -10.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7098 -3.0781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 -7.5957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0442 -9.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4534 0.8381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6000 -12.8172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7890 -5.4533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1481 -5.6257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8723 -7.5124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9024 -6.1775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8823 -4.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7199 -7.3298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1387 -9.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0548 -6.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9685 -5.5395 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-7.3873 -6.8449 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-8.2910 -1.7727 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-9.8846 -3.2643 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 23 1 0 0 0 0
2 6 1 0 0 0 0
2 40 1 0 0 0 0
3 7 1 0 0 0 0
3 41 1 0 0 0 0
4 24 2 0 0 0 0
4 30 1 0 0 0 0
5 12 1 0 0 0 0
5 25 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 42 1 0 0 0 0
8 14 2 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 15 2 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 46 2 0 0 0 0
13 47 2 0 0 0 0
14 23 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 30 1 0 0 0 0
16 28 2 0 0 0 0
16 34 1 0 0 0 0
17 29 2 0 0 0 0
17 35 1 0 0 0 0
18 30 1 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 27 1 0 0 0 0
20 29 1 0 0 0 0
36 44 1 0 0 0 0
37 44 2 0 0 0 0
38 45 1 0 0 0 0
39 45 2 0 0 0 0
40 44 1 0 0 0 0
41 45 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001121
> <DATABASE_NAME>
M2MDB
> <SMILES>
OC(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)N1C=NC2=C1NC(=N)N=C2O)C(=S)C(=S)C1=CNC2=C(N1)C(O)=NC(=N)N2
> <INCHI_IDENTIFIER>
InChI=1S/C20H24N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4,6-7,10-11,18,25,31-33H,2-3H2,(H,36,37)(H,38,39)(H3,22,27,29,35)(H4,21,23,26,28,34)
> <INCHI_KEY>
MNEQOJMCKOBWNR-UHFFFAOYSA-N
> <FORMULA>
C20H24N10O13P2S2
> <MOLECULAR_WEIGHT>
738.541
> <EXACT_MASS>
738.044095308
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
64.66263464935089
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][2-hydroxy-4-(4-hydroxy-2-imino-1,2,5,8-tetrahydropteridin-6-yl)-3,4-disulfanylidenebutoxy]phosphinic acid
> <ALOGPS_LOGP>
-0.46
> <JCHEM_LOGP>
-2.9565893760526354
> <ALOGPS_LOGS>
-3.48
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.05999640858071
> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.481970106942929
> <JCHEM_PKA_STRONGEST_BASIC>
15.000000487135813
> <JCHEM_POLAR_SURFACE_AREA>
351.03000000000003
> <JCHEM_REFRACTIVITY>
195.57470000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.46e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[3,4-dihydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2-hydroxy-4-(4-hydroxy-2-imino-5,8-dihydro-1H-pteridin-6-yl)-3,4-disulfanylidenebutoxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20281
> <GENERIC_NAME>
Molybdopterin guanine dinucleotide
$$$$