Mrv1652309042000322D
35 37 0 0 0 0 999 V2000
9995.5529 9998.6406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9994.121910001.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9995.552910001.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.0311 9999.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.5233 9998.0181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.7455 9999.4656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.4604 9999.8770 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10001.3741 9999.3550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.047910000.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.872910000.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.2857 9999.8812 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10003.0014 9999.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.873210000.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.698210000.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.4287 9998.6447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10005.8580 9999.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.428710001.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10005.858010001.1168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.429310001.1183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10003.714810000.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.7148 9999.8807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10004.4293 9999.4683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10005.1438 9999.8807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10005.143810000.7058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9997.6452 9999.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.9778 9999.4748 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9997.2327 9998.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.0577 9998.6902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9998.3126 9999.4748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9995.551510001.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994.837010000.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9994.8370 9999.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9995.5515 9999.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.2660 9999.8772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9996.266010000.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
19 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 12 1 1 0 0 0
22 15 1 1 0 0 0
23 16 1 1 0 0 0
19 17 1 1 0 0 0
24 18 1 6 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
29 4 1 6 0 0 0
28 5 1 1 0 0 0
30 31 1 0 0 0 0
30 35 2 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
1 33 2 0 0 0 0
26 34 1 6 0 0 0
31 2 2 0 0 0 0
30 3 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030838
> <DATABASE_NAME>
foodb
> <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]1O
> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O15P2/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/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11-,12+,13+,15+/m0/s1
> <INCHI_KEY>
ZOSQFDVXNQFKBY-CGAXJHMRSA-N
> <FORMULA>
C16H26N2O15P2
> <MOLECULAR_WEIGHT>
548.3296
> <EXACT_MASS>
548.080841196
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
61
> <JCHEM_AVERAGE_POLARIZABILITY>
45.88827009428287
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[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}({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid
> <ALOGPS_LOGP>
-1.09
> <JCHEM_LOGP>
-2.653509559666667
> <ALOGPS_LOGS>
-1.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.1763386933118705
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7326140016891394
> <JCHEM_PKA_STRONGEST_BASIC>
-3.240344259094388
> <JCHEM_POLAR_SURFACE_AREA>
251.07999999999996
> <JCHEM_REFRACTIVITY>
107.7585
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.16e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dtdp-β-L-rhamnose
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030838
> <GENERIC_NAME>
dTDP-6-deoxy-β-L-mannose
$$$$