49792073
Mrv0541 07101213572D
67 71 0 0 1 0 999 V2000
6.6218 -4.9084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.0917 -5.7420 0.0000 S 0 5 0 0 0 0 0 0 0 0 0 0
5.2024 -0.7380 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.9121 -1.9783 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.8303 1.8147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9488 1.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4008 3.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0822 -3.2099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2056 0.0870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6250 -2.3936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1992 -1.5630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7652 4.1031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 -0.7348 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.0274 -0.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9766 -5.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3273 -1.2654 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.4968 -2.6911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6059 3.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5341 -4.8885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5341 -3.2385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.9861 -3.2099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4620 4.6893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7336 -4.4931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1589 5.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.4465 -3.2186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1652 1.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9133 2.5951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4959 1.3272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0883 2.5983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4927 0.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8197 -4.4760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8197 -3.6510 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3347 -3.6338 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0822 -4.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3347 -4.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2486 -3.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2486 -4.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7851 3.1846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6218 -3.2186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9444 4.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9861 -4.9171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3028 3.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6412 4.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7336 -3.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5282 2.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4182 2.5132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0393 1.0968 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5828 2.5202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9893 0.5929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3159 0.0222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8251 -5.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8251 -2.9497 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3376 -3.1223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5341 -5.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5341 -2.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3302 1.8924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9092 3.2053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1184 -3.1277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4450 -3.6986 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5753 2.7180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9802 -2.6984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7939 3.8023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1778 -4.6543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 5.2241 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3687 5.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8905 -3.4726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4445 -2.7071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
1 63 1 0 0 0 0
2 34 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 14 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 17 2 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
26 6 1 6 0 0 0
6 56 1 0 0 0 0
27 7 1 6 0 0 0
7 57 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 30 1 0 0 0 0
10 39 1 0 0 0 0
12 40 2 0 0 0 0
15 41 2 0 0 0 0
29 18 1 1 0 0 0
18 38 1 0 0 0 0
18 40 1 0 0 0 0
19 31 1 0 0 0 0
19 37 1 0 0 0 0
19 54 1 0 0 0 0
20 32 1 0 0 0 0
20 36 1 0 0 0 0
20 55 1 0 0 0 0
21 36 1 0 0 0 0
21 44 1 0 0 0 0
21 61 1 0 0 0 0
22 40 1 0 0 0 0
22 43 2 0 0 0 0
23 41 1 0 0 0 0
23 44 2 0 0 0 0
24 43 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 44 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 1 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 34 1 0 0 0 0
31 51 1 6 0 0 0
32 52 1 6 0 0 0
33 35 1 0 0 0 0
33 39 1 1 0 0 0
33 53 1 0 0 0 0
34 35 2 0 0 0 0
36 37 2 0 0 0 0
37 41 1 0 0 0 0
38 42 2 0 0 0 0
38 60 1 0 0 0 0
39 58 1 0 0 0 0
39 59 1 0 0 0 0
42 43 1 0 0 0 0
42 62 1 0 0 0 0
M CHG 3 2 -1 13 -1 16 -1
M END
> <DATABASE_ID>
M2MDB001744
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]2([H])O[C@@]3([H])N([H])C4=C(N([H])[C@@]3([H])C([S-])=C2S[H])C(=O)N=C(N([H])[H])N4[H])[C@@]1([H])O[H])N1C([H])=C([H])C(=NC1=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/p-3/t5-,6-,8+,10-,11-,16-,17-/m1/s1
> <INCHI_KEY>
WKSPNQYEWZEMMI-FEFZDOOUSA-K
> <FORMULA>
C19H23N8O13P2S2
> <MOLECULAR_WEIGHT>
697.509
> <EXACT_MASS>
697.030122266
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
58.449615878284334
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
-3
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(5aR,8R,9aR)-2-amino-8-({[({[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxy)phosphinato]oxy}methyl)-4-oxo-7-sulfanyl-1H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-6-yl]sulfanide
> <ALOGPS_LOGP>
-0.59
> <JCHEM_LOGP>
-5.666506977154942
> <ALOGPS_LOGS>
-2.01
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
3.246575208225005
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8179591344030643
> <JCHEM_PKA_STRONGEST_BASIC>
3.132676788375102
> <JCHEM_POLAR_SURFACE_AREA>
317.09999999999997
> <JCHEM_REFRACTIVITY>
158.902
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.39e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(5aR,8R,9aR)-2-amino-8-{[({[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato}oxyphosphinato)oxy]methyl}-4-oxo-7-sulfanyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-6-yl]sulfanide
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21346
> <GENERIC_NAME>
Molybdopterin cytosine dinucleotide
$$$$