Mrv0541 02231219432D
50 52 0 0 1 0 999 V2000
1.1711 2.2665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2122 1.6146 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6152 2.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1711 3.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4700 2.1072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0379 0.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6152 3.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3277 1.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 3.5172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1408 1.6298 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8793 0.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4510 0.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3277 3.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 2.2665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9102 1.8724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3606 0.1743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 3.0965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3277 4.3358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 1.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1755 0.2577 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.3548 1.3227 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.1148 1.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9828 0.2350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 -0.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 -0.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3662 2.1300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 1.3379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3586 -2.1035 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.5020 -2.0846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3510 -2.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1886 -2.0883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 -1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0770 -2.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3606 -1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0770 -2.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0846 -1.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6482 -2.0883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3606 -0.8528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3601 -1.7586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6482 -2.9108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0726 -2.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 -1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5015 -2.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4262 -1.6259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5015 -2.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1388 -2.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8551 -1.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5676 -2.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.2802 -1.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2802 -0.7997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 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 2 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 6 0 0 0
7 13 1 0 0 0 0
8 14 2 0 0 0 0
10 15 1 1 0 0 0
11 16 1 6 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 27 2 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
37 39 1 0 0 0 0
37 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 2 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 2 0 0 0 0
7 9 1 0 0 0 0
10 11 1 0 0 0 0
14 17 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023169
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)C(O)C(=O)NCCC(=O)NCCSC=O
> <INCHI_IDENTIFIER>
InChI=1S/C22H36N7O17P3S/c1-22(2,17(33)20(34)25-4-3-13(31)24-5-6-50-11-30)8-43-49(40,41)46-48(38,39)42-7-12-16(45-47(35,36)37)15(32)21(44-12)29-10-28-14-18(23)26-9-27-19(14)29/h9-12,15-17,21,32-33H,3-8H2,1-2H3,(H,24,31)(H,25,34)(H,38,39)(H,40,41)(H2,23,26,27)(H2,35,36,37)/t12-,15-,16-,17?,21-/m1/s1
> <INCHI_KEY>
SXMOKYXNAPLNCW-BWGWEBPHSA-N
> <FORMULA>
C22H36N7O17P3S
> <MOLECULAR_WEIGHT>
795.544
> <EXACT_MASS>
795.110122987
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
68.93279678569024
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(formylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.65
> <JCHEM_LOGP>
-7.02390957796635
> <ALOGPS_LOGS>
-2.25
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.8334045176178444
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065
> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826
> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999
> <JCHEM_REFRACTIVITY>
167.7175
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.47e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(formylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023169
> <GENERIC_NAME>
Formyl-CoA
$$$$