Mrv1533004241520562D
38 41 0 0 0 0 999 V2000
-5.7689 6.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0152 6.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 7.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1753 7.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 7.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5941 6.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3478 5.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9267 5.7503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 4.9298 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 4.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 5.0160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.0991 4.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 3.6244 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 4.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 2.9569 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7643 3.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0865 1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 1.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7542 7.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0891 8.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5964 7.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
2 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
18 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
23 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
26 31 1 0 0 0 0
31 32 2 0 0 0 0
29 33 1 0 0 0 0
20 34 1 0 0 0 0
19 35 1 0 0 0 0
5 36 1 0 0 0 0
4 37 1 0 0 0 0
3 38 1 0 0 0 0
M CHG 2 11 -1 15 -1
M END
> <DATABASE_ID>
M2MDB006360
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC1OC(OP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2O)N2C=NC3=C2NC(N)=NC3=O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/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/h3-5,7-11,14-15,22-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)/p-2
> <INCHI_KEY>
LQEBEXMHBLQMDB-UHFFFAOYSA-L
> <FORMULA>
C16H23N5O15P2
> <MOLECULAR_WEIGHT>
587.329
> <EXACT_MASS>
587.067686216
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
50.00139203056548
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(3,4,5-trihydroxy-6-methyloxan-2-yl phosphonato)oxy]phosphonate
> <ALOGPS_LOGP>
-1.15
> <JCHEM_LOGP>
-3.723063365666667
> <ALOGPS_LOGS>
-1.87
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.1763231329378594
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326081545321754
> <JCHEM_PKA_STRONGEST_BASIC>
-2.6934705615424033
> <JCHEM_POLAR_SURFACE_AREA>
312.86
> <JCHEM_REFRACTIVITY>
114.29079999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.49e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (3,4,5-trihydroxy-6-methyloxan-2-yl phosphonato)oxyphosphonate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24243
> <GENERIC_NAME>
GDP-β-L-fucose
$$$$