Mrv1652303082008062D
44 46 0 0 1 0 999 V2000
0.4308 2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9158 2.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2792 8.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 8.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9297 5.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8918 8.8327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8057 8.1906 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1451 5.0259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3896 2.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 8.8615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4776 5.5108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8102 5.0259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6302 8.1619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0651 4.2412 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6069 7.0956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 3.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8420 7.4046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8745 1.5715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7251 2.9926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 3.5738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8555 9.6187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3290 9.5323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3685 7.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6800 9.5899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4776 6.3358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0256 5.2808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7217 6.2786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2570 7.6035 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.5757 4.4137 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.1408 5.5581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6309 7.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1012 6.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8901 4.2412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 7.4334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6704 6.5977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8858 6.3427 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.5045 9.5611 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2428 8.8903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 5.8407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 8.1331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 5.8853 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2268 4.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 7.4622 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 3.5062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 1 0 0 0
9 1 1 0 0 0 0
10 6 1 0 0 0 0
11 8 1 0 0 0 0
12 11 1 0 0 0 0
13 7 1 6 0 0 0
13 10 1 0 0 0 0
14 12 1 0 0 0 0
17 3 1 0 0 0 0
17 15 1 6 0 0 0
18 9 2 0 0 0 0
19 9 1 0 0 0 0
19 16 2 0 0 0 0
20 2 1 0 0 0 0
14 20 1 1 0 0 0
20 16 1 0 0 0 0
21 4 1 0 0 0 0
6 22 1 6 0 0 0
7 23 1 1 0 0 0
10 24 1 1 0 0 0
11 25 1 6 0 0 0
12 26 1 6 0 0 0
27 15 2 0 0 0 0
28 15 1 0 0 0 0
29 16 1 0 0 0 0
32 5 1 0 0 0 0
33 8 1 0 0 0 0
33 14 1 0 0 0 0
34 13 1 0 0 0 0
34 17 1 0 0 0 0
17 35 1 1 0 0 0
36 30 1 0 0 0 0
36 31 2 0 0 0 0
36 32 1 0 0 0 0
36 35 1 0 0 0 0
6 37 1 1 0 0 0
7 38 1 1 0 0 0
8 39 1 6 0 0 0
10 40 1 1 0 0 0
11 41 1 1 0 0 0
12 42 1 1 0 0 0
13 43 1 1 0 0 0
14 44 1 6 0 0 0
M CHG 2 28 -1 29 -1
M END
> <DATABASE_ID>
MMDBc0054398
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CO)[C@@]1([H])O[C@@](C[C@@]([H])(O)[C@@]1([H])O)(OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2[O-])[C@]([H])(O)[C@]1([H])O)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2/t6-,7-,8-,10-,11-,12-,13-,14-,17+/m1/s1
> <INCHI_KEY>
YWWJKULNWGRYAS-XKKDATLGSA-L
> <FORMULA>
C17H24N3O15P
> <MOLECULAR_WEIGHT>
541.36
> <EXACT_MASS>
541.095601243
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
60
> <JCHEM_AVERAGE_POLARIZABILITY>
46.02371488870149
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,4R,5R,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxido-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
> <ALOGPS_LOGP>
-2.36
> <JCHEM_LOGP>
-4.851713321351073
> <ALOGPS_LOGS>
-1.34
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.0511292535924297
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4350388572590096
> <JCHEM_PKA_STRONGEST_BASIC>
2.4105087807345975
> <JCHEM_POLAR_SURFACE_AREA>
298.24000000000007
> <JCHEM_REFRACTIVITY>
141.1562
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.65e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,6R)-2-({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-imino-2-oxidopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$