Mrv0541 02231219032D
36 38 0 0 1 0 999 V2000
3.5279 -0.0594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9645 1.1596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8607 0.4192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2728 -0.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2519 1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6875 1.5823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1971 -0.0594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4520 -0.8453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2519 2.4136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5394 1.1736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6875 2.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4216 0.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 -1.5090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9645 2.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3930 2.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8034 -0.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9645 3.6466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0174 -0.3458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.8383 -0.3458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0210 -1.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0174 0.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 -0.3458 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 -0.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 -1.1666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 0.4785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 -0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9121 -0.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1925 -1.5963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6246 -0.7650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9121 -2.0119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4800 -2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6246 -1.5963 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3372 -0.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9155 -2.8397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3372 -2.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3372 0.4681 0.0000 O 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
23 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 6 0 0 0
29 32 1 0 0 0 0
29 33 1 1 0 0 0
30 34 1 1 0 0 0
32 35 1 6 0 0 0
33 36 1 0 0 0 0
7 8 1 0 0 0 0
11 14 1 0 0 0 0
30 32 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000339
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15?/m0/s1
> <INCHI_KEY>
YSYKRGRSMLTJNL-KFQCIAAJSA-N
> <FORMULA>
C16H26N2O16P2
> <MOLECULAR_WEIGHT>
564.329
> <EXACT_MASS>
564.075755818
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
46.60785151813776
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[hydroxy({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid
> <ALOGPS_LOGP>
-1.21
> <JCHEM_LOGP>
-3.700419526333333
> <ALOGPS_LOGS>
-1.70
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.156333402286776
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326050330379106
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995834520586
> <JCHEM_POLAR_SURFACE_AREA>
271.30999999999995
> <JCHEM_REFRACTIVITY>
109.30219999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.12e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dtdp-D-glucose
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB01328
> <GENERIC_NAME>
dTDP-D-Glucose
$$$$