Mrv0541 10211212562D
45 47 0 0 0 0 999 V2000
1.7044 -3.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1893 -2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8043 3.1912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2032 -0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1912 2.6392 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4186 -0.5465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8839 -3.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -0.0616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1516 3.6788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0837 -0.5465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3266 3.6788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4066 2.8941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3387 -1.3312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0717 2.8941 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0333 -1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -2.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 -1.9986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.5889 2.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3627 1.8322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 -4.0009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6365 4.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 -0.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8417 4.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6977 -1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9044 1.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4143 -0.0143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3086 2.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9225 1.6607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3748 0.5154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -1.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7391 2.4092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2871 2.6392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9440 1.0253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1594 0.7703 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.1155 1.8322 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.7540 3.3388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2612 0.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 0.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5483 4.2414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9547 0.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4272 4.4976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7552 3.6418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 -1.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4883 3.4775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 1 0 0 0
7 1 1 0 0 0 0
8 6 1 0 0 0 0
10 8 1 0 0 0 0
11 9 1 0 0 0 0
12 5 1 6 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
16 7 2 0 0 0 0
16 15 1 0 0 0 0
17 2 1 0 0 0 0
13 17 1 1 0 0 0
17 15 1 0 0 0 0
18 3 1 0 0 0 0
5 19 1 6 0 0 0
20 7 1 0 0 0 0
8 21 1 6 0 0 0
9 22 1 1 0 0 0
10 23 1 6 0 0 0
11 24 1 6 0 0 0
25 15 2 0 0 0 0
30 4 1 0 0 0 0
31 6 1 0 0 0 0
31 13 1 0 0 0 0
32 12 1 0 0 0 0
32 14 1 0 0 0 0
14 33 1 6 0 0 0
35 26 1 0 0 0 0
35 27 2 0 0 0 0
35 30 1 0 0 0 0
35 34 1 0 0 0 0
36 28 1 0 0 0 0
36 29 2 0 0 0 0
36 33 1 0 0 0 0
36 34 1 0 0 0 0
5 37 1 6 0 0 0
6 38 1 6 0 0 0
8 39 1 1 0 0 0
9 40 1 6 0 0 0
10 41 1 1 0 0 0
11 42 1 1 0 0 0
12 43 1 1 0 0 0
13 44 1 6 0 0 0
14 45 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0029813
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CO)[C@]1([H])O[C@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O17P2/c18-3-5(19)12-9(22)11(24)14(32-12)33-36(28,29)34-35(26,27)30-4-6-8(21)10(23)13(31-6)17-2-1-7(20)16-15(17)25/h1-2,5-6,8-14,18-19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,16,20,25)/t5-,6-,8-,9-,10-,11-,12+,13-,14-/m1/s1
> <INCHI_KEY>
ZQLQOXLUCGXKHS-SIAUPFDVSA-N
> <FORMULA>
C15H24N2O17P2
> <MOLECULAR_WEIGHT>
566.3018
> <EXACT_MASS>
566.055020376
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
46.190932117700484
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy})phosphinic acid
> <ALOGPS_LOGP>
-1.31
> <JCHEM_LOGP>
-4.629107274333333
> <ALOGPS_LOGS>
-1.36
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.156302918672475
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.732598772098994
> <JCHEM_PKA_STRONGEST_BASIC>
-3.5245223570585527
> <JCHEM_POLAR_SURFACE_AREA>
295.03000000000003
> <JCHEM_REFRACTIVITY>
106.77749999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.46e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
udp-D-galacto-1,4-furanose
> <JCHEM_VEBER_RULE>
0
$$$$