Mrv0541 02241222272D
40 44 0 0 1 0 999 V2000
6.3460 -11.2791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5210 -11.2791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6009 -12.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2660 -12.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2660 -10.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9335 -10.0095 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9335 -12.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9335 -13.3737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1711 -11.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6960 -11.2791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3155 -10.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0300 -10.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7444 -10.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4590 -10.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1735 -10.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8879 -10.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1735 -9.2569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6009 -10.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0313 -9.9871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.6663 -10.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2718 -10.2357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.3178 -9.1587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3982 -9.8871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7458 -11.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.5953 -9.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0164 -10.9778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1773 -9.1621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.1438 -10.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5329 -11.6164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9395 -10.2010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1949 -10.9778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4065 -11.6508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2405 -11.0986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.7997 -9.7248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.1558 -9.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9291 -11.7614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5414 -10.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7130 -10.4945 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.7095 -11.3229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7095 -9.6695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
18 1 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
18 6 1 0 0 0 0
3 7 1 0 0 0 0
7 8 2 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
1 9 1 6 0 0 0
2 10 1 6 0 0 0
18 11 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 16 1 0 0 0 0
21 19 1 1 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
22 27 2 0 0 0 0
23 28 1 0 0 0 0
24 29 2 0 0 0 0
25 30 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 6 0 0 0
28 33 2 0 0 0 0
28 34 1 0 0 0 0
30 35 1 1 0 0 0
31 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 16 1 0 0 0 0
38 39 1 0 0 0 0
38 40 2 0 0 0 0
23 27 1 0 0 0 0
29 33 1 0 0 0 0
30 31 1 0 0 0 0
19 20 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00602
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@]12CS[C@@H](CCCCC(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C3N=CN=C4N)[C@@]1([H])NC(=O)N2
> <INCHI_IDENTIFIER>
InChI=1S/C20H28N7O9PS/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(35-19)5-34-37(32,33)36-12(28)4-2-1-3-11-13-9(6-38-11)25-20(31)26-13/h7-11,13,15-16,19,29-30H,1-6H2,(H,32,33)(H2,21,22,23)(H2,25,26,31)/t9-,10+,11-,13-,15+,16+,19+/m0/s1
> <INCHI_KEY>
UTQCSTJVMLODHM-RHCAYAJFSA-N
> <FORMULA>
C20H28N7O9PS
> <MOLECULAR_WEIGHT>
573.517
> <EXACT_MASS>
573.140682731
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_AVERAGE_POLARIZABILITY>
53.47973601939037
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
({5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoyl}oxy)({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid
> <ALOGPS_LOGP>
-1.24
> <JCHEM_LOGP>
-4.116413751955203
> <ALOGPS_LOGS>
-2.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.413157781220377
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8302692044640101
> <JCHEM_PKA_STRONGEST_BASIC>
4.988470655480461
> <JCHEM_POLAR_SURFACE_AREA>
233.26999999999998
> <JCHEM_REFRACTIVITY>
130.62720000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.24e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
β-amp
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00602
> <GENERIC_NAME>
Biotinyl-5'-AMP
> <SYNONYMS>
(+)-Biotinyl 5'-adenylate; 5'-Adenylic acid anhydride with biotin; 5'-Adenylic acid monoanhydride with biotin; B-AMP; beta-AMP; bio-5-AMP; Biotin anhydride with 5'-adenylic acid; Biotinoyl 5'-adenylate; Biotinyl 5'-AMP; Biotinyl-5'-AMP
$$$$