Mrv1652309042000322D
38 41 0 0 0 0 999 V2000
9997.1051 9997.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.8943 9997.8273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.4041 9999.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.1183 9999.2745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.8319 9999.6859 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10001.7455 9999.1639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.6591 9999.6880 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10003.3727 9999.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.799910001.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10005.513510002.1626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.7999 9998.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10006.2312 9999.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10006.231210000.9272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.244610000.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.069510000.4055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.419410000.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.244310000.4013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.801310000.9262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10004.086810000.5137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.0868 9999.6886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10004.8013 9999.2762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10005.5158 9999.6886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10005.515810000.5137 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9998.0178 9999.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.6053 9998.4987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9998.4303 9998.4987 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9998.6852 9999.2833 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9995.3315 9999.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994.5246 9999.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994.2696 9999.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9994.8216 9998.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.6286 9998.5707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9995.8835 9999.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.6372 9999.6909 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9996.551010000.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.744110000.6829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9993.972510000.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9997.3516 9999.2783 0.0000 C 0 0 2 0 0 0 0 0 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
5 16 2 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
9 10 1 0 0 0 0
18 23 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 8 1 1 0 0 0
18 9 1 6 0 0 0
23 13 1 1 0 0 0
22 12 1 6 0 0 0
21 11 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
24 27 1 0 0 0 0
25 1 1 1 0 0 0
27 3 1 6 0 0 0
26 2 1 1 0 0 0
28 29 2 0 0 0 0
33 28 1 0 0 0 0
35 36 2 0 0 0 0
28 36 1 0 0 0 0
34 35 1 0 0 0 0
33 34 1 0 0 0 0
29 37 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
38 34 1 6 0 0 0
38 25 1 0 0 0 0
24 38 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000683
> <DATABASE_NAME>
M2MDB
> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1
> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1
> <INCHI_KEY>
WFPZSXYXPSUOPY-ROYWQJLOSA-N
> <FORMULA>
C16H25N5O15P2
> <MOLECULAR_WEIGHT>
589.3417
> <EXACT_MASS>
589.082238179
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
63
> <JCHEM_AVERAGE_POLARIZABILITY>
48.68525373620978
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid
> <ALOGPS_LOGP>
-1.76
> <JCHEM_LOGP>
-6.7725679530330645
> <ALOGPS_LOGS>
-2.09
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.107282857130618
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7298676687415737
> <JCHEM_PKA_STRONGEST_BASIC>
3.9931246302818533
> <JCHEM_POLAR_SURFACE_AREA>
311.74999999999994
> <JCHEM_REFRACTIVITY>
117.08579999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.84e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
adp glucose
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB06557
> <GENERIC_NAME>
ADP-Glucose
$$$$