46173240
Mrv0541 07101213292D
59 62 0 0 1 0 999 V2000
8.1496 1.1943 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.5710 1.3411 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.0585 -0.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9646 0.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0221 1.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4813 0.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9076 2.3087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3241 1.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8303 0.3306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8179 1.6781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1669 1.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9973 2.9394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6334 0.5259 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
7.6658 1.8626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -3.6132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9078 2.0943 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.2341 0.5881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0171 -1.2992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -1.1381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0171 -2.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -2.3756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -1.1381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 0.1533 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2757 0.8199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2734 -0.5150 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0599 0.5636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7282 1.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2364 -1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4986 -1.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2364 -2.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7455 1.1512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9924 1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4137 1.6350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.5759 2.7925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3289 2.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -2.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4910 3.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -1.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5582 0.6094 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7706 0.9008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7681 -0.5942 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5153 0.3306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0149 1.4709 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3609 1.4033 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7096 0.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3651 1.9845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0101 -1.9631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3312 0.8512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5255 1.6970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4664 1.1262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1089 3.0014 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -0.6266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9998 3.6657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4384 4.1219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9823 3.5606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2973 0.1217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5812 1.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.3939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -0.6266 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
1 14 2 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 16 1 0 0 0 0
2 17 2 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
23 4 1 6 0 0 0
4 45 1 0 0 0 0
24 5 1 6 0 0 0
5 46 1 0 0 0 0
6 27 1 0 0 0 0
7 32 1 0 0 0 0
7 34 1 0 0 0 0
8 32 1 0 0 0 0
31 9 1 6 0 0 0
9 56 1 0 0 0 0
33 11 1 1 0 0 0
11 57 1 0 0 0 0
12 35 2 0 0 0 0
15 36 2 0 0 0 0
25 18 1 1 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 28 1 0 0 0 0
19 38 1 0 0 0 0
19 52 1 0 0 0 0
20 29 2 0 0 0 0
20 30 1 0 0 0 0
21 36 1 0 0 0 0
21 38 2 0 0 0 0
22 38 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 27 1 1 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 30 2 0 0 0 0
29 47 1 0 0 0 0
30 36 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
33 35 1 0 0 0 0
33 50 1 0 0 0 0
34 35 1 0 0 0 0
34 37 1 1 0 0 0
34 51 1 0 0 0 0
37 53 1 0 0 0 0
37 54 1 0 0 0 0
37 55 1 0 0 0 0
M CHG 2 13 -1 16 -1
M END
> <DATABASE_ID>
M2MDB001627
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@]([H])(C([H])([H])OP([O-])(=O)OP([O-])(=O)OC2([H])O[C@]([H])(C(=O)[C@@]([H])(O[H])[C@]2([H])O[H])C([H])([H])[H])[C@@]1([H])O[H])N1C([H])=NC2=C1N([H])C(=NC2=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2/t4-,5+,8+,9+,10+,11-,14+,15?/m0/s1
> <INCHI_KEY>
PNHLMHWWFOPQLK-WAMCPPDZSA-L
> <FORMULA>
C16H21N5O15P2
> <MOLECULAR_WEIGHT>
585.31
> <EXACT_MASS>
585.050938051
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
48.38860902962003
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl {[(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl phosphonato]oxy}phosphonate
> <ALOGPS_LOGP>
-0.95
> <JCHEM_LOGP>
-4.1374417096187095
> <ALOGPS_LOGS>
-1.96
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.2592208205302975
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.542091372933819
> <JCHEM_PKA_STRONGEST_BASIC>
1.6752574656936854
> <JCHEM_POLAR_SURFACE_AREA>
309.7
> <JCHEM_REFRACTIVITY>
113.52409999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.83e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(3S,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl phosphonato]oxyphosphonate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21219
> <GENERIC_NAME>
GDP-4-Oxo-L-fucose
$$$$