Mrv1652304302200062D
133135 0 0 1 0 999 V2000
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2.6824 2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0526 3.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3121 3.0605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3968 1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0266 1.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7671 1.1735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1113 2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.8258 1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.2547 1.9107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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101102 1 0 0 0 0
101103 1 0 0 0 0
104101 1 1 0 0 0
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104106 1 0 0 0 0
106107 1 0 0 0 0
107108 1 6 0 0 0
107109 1 1 0 0 0
109110 1 0 0 0 0
110111 1 0 0 0 0
110112 2 0 0 0 0
112113 1 0 0 0 0
113114 2 0 0 0 0
109114 1 0 0 0 0
114115 1 0 0 0 0
115116 2 0 0 0 0
116117 1 0 0 0 0
116118 1 0 0 0 0
118119 2 0 0 0 0
113119 1 0 0 0 0
119120 1 0 0 0 0
120121 1 0 0 0 0
120122 1 0 0 0 0
107123 1 0 0 0 0
123124 1 1 0 0 0
123125 1 6 0 0 0
125126 1 0 0 0 0
123127 1 0 0 0 0
104127 1 0 0 0 0
127128 1 1 0 0 0
127129 1 1 0 0 0
129130 1 0 0 0 0
130131 1 0 0 0 0
130132 1 0 0 0 0
130133 2 0 0 0 0
M CHG 4 94 -1 98 -1 131 -1 132 -1
M END
> <DATABASE_ID>
MMDBc0048647
> <DATABASE_NAME>
MIME
> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])SC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])OP([O-])(=O)OP([O-])(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(N2C([H])=NC3=C2N=C([H])N=C3N([H])[H])[C@]([H])(O[H])[C@]1([H])OP([O-])([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C39H70N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h26-28,32-34,38,49-50H,4-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/t28-,32-,33-,34+,38-/m1/s1
> <INCHI_KEY>
SIARJEKBADXQJG-LFZQUHGESA-J
> <FORMULA>
C39H66N7O17P3S
> <MOLECULAR_WEIGHT>
1029.97
> <EXACT_MASS>
1029.347070181
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
133
> <JCHEM_AVERAGE_POLARIZABILITY>
104.14662823794318
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl ({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxy)phosphonate
> <ALOGPS_LOGP>
3.82
> <JCHEM_LOGP>
1.4874467088520393
> <ALOGPS_LOGS>
-3.44
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.900120734776186
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8209787813398193
> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904
> <JCHEM_POLAR_SURFACE_AREA>
374.95
> <JCHEM_REFRACTIVITY>
241.3631000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.05e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadecanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl {[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl phosphono}oxyphosphonate
> <JCHEM_VEBER_RULE>
0
$$$$