Mrv0541 02231218582D
36 39 0 0 0 0 999 V2000
26.9197 -19.8564 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
28.3410 -19.7095 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
24.8285 -21.3121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7922 -19.4457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7346 -20.8960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.2307 -19.4882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.2513 -20.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.1325 -21.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31.9173 -21.5096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29.0942 -20.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32.6501 -19.8711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.5879 -19.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27.4034 -20.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.4359 -19.1881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.6779 -18.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0041 -20.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.7872 -22.3499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7872 -23.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2920 -22.1888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.5775 -23.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.2920 -24.6638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0457 -20.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5596 -20.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.8300 -20.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0434 -21.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4982 -20.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.6857 -20.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.5155 -19.8994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.5060 -20.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.8429 -20.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.7624 -19.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0065 -22.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2686 -23.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0065 -23.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2920 -23.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5775 -22.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
1 14 2 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
2 16 2 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
6 28 1 0 0 0 0
6 30 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
9 29 1 0 0 0 0
10 31 1 0 0 0 0
11 30 1 0 0 0 0
17 25 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 33 2 0 0 0 0
18 34 1 0 0 0 0
19 32 2 0 0 0 0
19 36 1 0 0 0 0
20 35 1 0 0 0 0
20 36 2 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
M END
> <DATABASE_ID>
BMDB0001178
> <DATABASE_NAME>
bmdb
> <SMILES>
NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(O)C(O)C4O)C(O)C3O)C2=NC=N1
> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)
> <INCHI_KEY>
SRNWOUGRCWSEMX-UHFFFAOYSA-N
> <FORMULA>
C15H23N5O14P2
> <MOLECULAR_WEIGHT>
559.3157
> <EXACT_MASS>
559.071673493
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
46.74695058468576
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({hydroxy[(3,4,5-trihydroxyoxolan-2-yl)methoxy]phosphoryl}oxy)phosphinic acid
> <ALOGPS_LOGP>
-1.80
> <JCHEM_LOGP>
-6.682939690657052
> <ALOGPS_LOGS>
-2.19
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.671027389204468
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574331410668954
> <JCHEM_PKA_STRONGEST_BASIC>
4.996693393052916
> <JCHEM_POLAR_SURFACE_AREA>
291.5199999999999
> <JCHEM_REFRACTIVITY>
111.12329999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.61e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
adp ribose
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0001178
> <GENERIC_NAME>
Adenosine diphosphate ribose
> <SYNONYMS>
(Rib5)ppA; 5-(Adenosine 5'-pyrophosphoryl)-D-ribose; A5'pp5Rib; Adenosine 5'-diphosphoribose; Adenosine diphosphate ribose; AdoPPRib; ADP Ribose; ADP-D-ribose; ADP-Rib; ADP-ribose; ADPribose; Ribose adenosine diphosphate; [5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(3,4,5-trihydroxyoxolan-2-yl)methoxy]phosphoryl] hydrogen phosphate
$$$$