Mrv1652306222023482D
27 26 0 0 0 0 999 V2000
-2.0863 -0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0572 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 -0.6105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7716 1.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7716 -0.6105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 -0.6105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9150 0.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 1.8645 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.5152 -2.2605 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.3882 -2.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2132 -1.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 -1.4355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 -0.6105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8007 -1.8480 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.0863 1.0395 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6573 1.8645 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 2.6895 0.0000 Mo 0 2 0 0 0 0 0 0 0 0 0 0
5.9867 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
6 5 2 0 0 0 0
7 4 2 0 0 0 0
8 4 1 0 0 0 0
9 3 1 0 0 0 0
11 10 2 0 0 0 0
12 3 1 0 0 0 0
12 4 1 0 0 0 0
13 7 1 0 0 0 0
13 9 1 0 0 0 0
14 7 1 0 0 0 0
14 10 1 0 0 0 0
15 8 2 0 0 0 0
15 10 1 0 0 0 0
16 8 1 0 0 0 0
20 1 1 0 0 0 0
21 2 1 0 0 0 0
21 9 1 0 0 0 0
22 17 1 0 0 0 0
22 18 1 0 0 0 0
22 19 2 0 0 0 0
22 20 1 0 0 0 0
23 5 1 0 0 0 0
24 6 1 0 0 0 0
M CHG 3 16 -1 17 -1 25 2
M END
> <DATABASE_ID>
M2MDB000446
> <DATABASE_NAME>
M2MDB
> <SMILES>
O.O.[Mo++].OP([O-])(=O)OCC1OC2NC3=C(NC2C(S)=C1S)C([O-])=NC(=N)N3
> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O6PS2.Mo.2H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;/p-2
> <INCHI_KEY>
VUKICSJFFDCESC-UHFFFAOYSA-L
> <FORMULA>
C10H16MoN5O8PS2
> <MOLECULAR_WEIGHT>
525.31
> <EXACT_MASS>
526.923197
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
34.17847966980008
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
molybdenum(2+) ion 8-[(hydrogen phosphonooxy)methyl]-2-imino-6,7-disulfanyl-1H,2H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-4-olate dihydrate
> <ALOGPS_LOGP>
0.86
> <JCHEM_LOGP>
-1.8514778430814034
> <ALOGPS_LOGS>
-2.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.854304600172498
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1935424585190892
> <JCHEM_PKA_STRONGEST_BASIC>
2.905079388232262
> <JCHEM_POLAR_SURFACE_AREA>
174.17999999999998
> <JCHEM_REFRACTIVITY>
119.20759999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.79e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
molybdenum(2+) ion 8-[(hydrogen phosphonooxy)methyl]-2-imino-6,7-disulfanyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-4-olate dihydrate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB02206
> <GENERIC_NAME>
Molybdopterin
$$$$