Mrv0541 10231218342D
42 44 0 0 0 0 999 V2000
3.5691 3.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 12.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5253 6.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 4.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 6.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 3.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 11.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 7.1786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1904 6.6937 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2704 5.9090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0319 10.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8603 9.8372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0757 9.5823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7252 3.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 10.1343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5758 5.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0607 4.6604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7553 5.2416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 8.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8165 10.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 9.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9042 8.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2101 3.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9113 6.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 7.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 8.7951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 8.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3005 9.2439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 7.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6342 10.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 5.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6780 9.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3349 8.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 8.0105 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 9.0724 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.2034 11.4512 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 7.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 7.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 6.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6450 10.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 9.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2911 9.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
6 4 2 0 0 0 0
7 2 1 6 0 0 0
8 3 1 0 0 0 0
9 5 1 6 0 0 0
9 8 1 0 0 0 0
10 3 1 0 0 0 0
11 7 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 6 1 0 0 0 0
15 13 1 0 0 0 0
17 14 2 0 0 0 0
17 16 1 0 0 0 0
18 4 1 0 0 0 0
10 18 1 6 0 0 0
18 16 1 0 0 0 0
8 19 1 1 0 0 0
20 11 2 0 0 0 0
12 21 1 6 0 0 0
13 22 1 6 0 0 0
23 14 1 0 0 0 0
24 16 2 0 0 0 0
29 5 1 0 0 0 0
30 7 1 0 0 0 0
30 15 1 0 0 0 0
31 9 1 0 0 0 0
31 10 1 0 0 0 0
32 15 1 0 0 0 0
34 25 1 0 0 0 0
34 26 2 0 0 0 0
34 29 1 0 0 0 0
34 33 1 0 0 0 0
35 27 1 0 0 0 0
35 28 2 0 0 0 0
35 32 1 0 0 0 0
35 33 1 0 0 0 0
7 36 1 1 0 0 0
8 37 1 6 0 0 0
9 38 1 1 0 0 0
10 39 1 1 0 0 0
12 40 1 1 0 0 0
13 41 1 1 0 0 0
42 15 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0030343
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OC1([H])O[C@@]([H])(C)C(=O)[C@@]([H])(O)[C@@]1([H])O)N1C=C(C)C(O)=NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,12+,13+,15?/m0/s1
> <INCHI_KEY>
PSXWNITXWWECNY-WPTIAVDBSA-N
> <FORMULA>
C16H24N2O15P2
> <MOLECULAR_WEIGHT>
546.3137
> <EXACT_MASS>
546.065191132
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
45.30093108112875
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,5R)-3-hydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid
> <ALOGPS_LOGP>
-1.11
> <JCHEM_LOGP>
-1.6708325809999995
> <ALOGPS_LOGS>
-1.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1562477529390254
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.732498100312422
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2403568921139057
> <JCHEM_POLAR_SURFACE_AREA>
251.4099999999999
> <JCHEM_REFRACTIVITY>
107.31349999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.65e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[(3R,4S,6S)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy(hydroxy)phosphoryl}oxy[(2R,3S,5R)-3-hydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$