Mrv1533007211515262D
38 40 0 0 1 0 999 V2000
14.6462 -10.1397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0776 -8.9173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.9726 -9.6591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3889 -10.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3662 -8.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8043 -8.4934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3141 -10.1397 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5639 -10.9269 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.3662 -7.6608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6509 -8.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8043 -7.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5307 -9.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0756 -11.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0814 -7.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5159 -7.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9176 -10.4311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0776 -6.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0925 -10.4273 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10.2713 -10.4273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0925 -9.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0925 -11.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4463 -10.4273 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
8.6250 -10.4311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4463 -9.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4463 -11.2523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9097 -10.8399 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9097 -11.6649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1908 -10.4311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1908 -12.0773 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6250 -12.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4792 -10.8399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4792 -11.6649 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1908 -12.8986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7753 -10.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7753 -12.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9379 -12.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5115 -11.3392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5281 -12.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 11 2 0 0 0 0
7 12 1 1 0 0 0
8 13 1 6 0 0 0
9 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
14 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
26 23 1 6 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 6 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 33 1 1 0 0 0
31 34 1 1 0 0 0
32 35 1 1 0 0 0
7 8 1 0 0 0 0
11 14 1 0 0 0 0
31 32 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0031950
> <DATABASE_NAME>
MIME
> <SMILES>
C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/t8-,10+,11-,12-,13+,14+,15-,17-/m1/s1
> <INCHI_KEY>
YHXQWYBLXUELDA-HYPDDMKDSA-N
> <FORMULA>
C18H29N3O15P2
> <MOLECULAR_WEIGHT>
589.384
> <EXACT_MASS>
589.107391242
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
50.548513986937465
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy}({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid
> <ALOGPS_LOGP>
-0.98
> <JCHEM_LOGP>
-2.9415447533333325
> <ALOGPS_LOGS>
-1.93
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.176355439875269
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7329713050542739
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3430989333526675
> <JCHEM_POLAR_SURFACE_AREA>
259.94999999999993
> <JCHEM_REFRACTIVITY>
118.85979999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.00e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphinic acid
> <JCHEM_VEBER_RULE>
0
$$$$