Mrv1533005261516302D
46 49 0 0 0 0 999 V2000
-4.2767 -3.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3583 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8637 3.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 -3.3779 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3091 1.1725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1333 4.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 -4.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 0.9175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6831 -4.5340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5786 1.5850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0156 -4.0491 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1333 3.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 4.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 2.2524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1019 -3.2286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5622 3.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2767 2.8795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 4.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 2.8795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 4.1170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 3.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1042 -4.6833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3486 0.1329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5968 -5.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 1.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2620 -4.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 5.3545 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.4244 0.0496 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.4545 -1.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 -2.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7002 -1.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2720 -0.1328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 -2.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3091 1.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4344 -2.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6069 -1.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9395 -0.6178 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.5207 -1.9232 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.1904 -3.8629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4381 0.3576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9085 0.7885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3505 -5.0189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 2.3200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9294 -4.8695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 2.8358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3482 -3.5641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 1 0 0 0
5 2 1 1 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 7 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 6 2 0 0 0 0
13 6 1 0 0 0 0
14 10 1 0 0 0 0
15 11 1 0 0 0 0
17 16 2 0 0 0 0
18 3 2 0 0 0 0
18 6 1 0 0 0 0
19 12 1 0 0 0 0
19 16 1 0 0 0 0
20 13 2 0 0 0 0
20 16 1 0 0 0 0
21 3 1 0 0 0 0
21 12 1 0 0 0 0
14 21 1 1 0 0 0
22 7 2 0 0 0 0
8 23 1 6 0 0 0
9 24 1 1 0 0 0
10 25 1 6 0 0 0
11 26 1 1 0 0 0
27 13 1 0 0 0 0
32 2 1 0 0 0 0
33 4 1 0 0 0 0
33 15 1 0 0 0 0
34 5 1 0 0 0 0
34 14 1 0 0 0 0
15 35 1 6 0 0 0
37 28 1 0 0 0 0
37 29 2 0 0 0 0
37 32 1 0 0 0 0
37 36 1 0 0 0 0
38 30 1 0 0 0 0
38 31 2 0 0 0 0
38 35 1 0 0 0 0
38 36 1 0 0 0 0
4 39 1 6 0 0 0
5 40 1 6 0 0 0
8 41 1 1 0 0 0
9 42 1 6 0 0 0
10 43 1 1 0 0 0
11 44 1 6 0 0 0
14 45 1 6 0 0 0
15 46 1 1 0 0 0
M CHG 2 27 -1 28 -1
M END
> <DATABASE_ID>
M2MDB006359
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@]1(COP([O-])(=O)OP(O)(=O)O[C@@]2([H])O[C@]([H])(C)C(=O)[C@]([H])(O)[C@]2([H])O)O[C@@]([H])(N2C=NC3=C2NC(=N)N=C3[O-])[C@]([H])(O)[C@]1([H])O
> <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-/m1/s1
> <INCHI_KEY>
PNHLMHWWFOPQLK-BKUUWRAGSA-L
> <FORMULA>
C16H21N5O15P2
> <MOLECULAR_WEIGHT>
585.313
> <EXACT_MASS>
585.052036152
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
48.473797317953746
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9-[(2R,3R,4S,5R)-5-{[({[(2R,3S,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}(hydroxy)phosphoryl phosphonato)oxy]methyl}-3,4-dihydroxyoxolan-2-yl]-2-imino-3,9-dihydro-2H-purin-6-olate
> <ALOGPS_LOGP>
-1.36
> <JCHEM_LOGP>
-4.131213652552748
> <ALOGPS_LOGS>
-1.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.38388287712154
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7077879720906535
> <JCHEM_PKA_STRONGEST_BASIC>
2.7816200495657326
> <JCHEM_POLAR_SURFACE_AREA>
310.69000000000005
> <JCHEM_REFRACTIVITY>
136.21059999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.65e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2-imino-3H-purin-6-olate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB24242
> <GENERIC_NAME>
GDP-4-dehydro-6-deoxy-α-D-mannose
$$$$