Mrv0541 02231219462D
44 47 0 0 0 0 999 V2000
17.4241 -7.9929 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.0028 -7.8459 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
18.8455 -8.1398 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
6.6640 -4.5121 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
16.6710 -8.3297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1772 -7.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4844 -4.4260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3344 -7.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7609 -8.7460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4865 -7.1777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3293 -7.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5138 -8.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7502 -5.3328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8435 -4.5985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4731 -2.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8177 -6.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7174 -2.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8752 -8.2566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1925 -4.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9116 -6.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0872 -7.2399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5190 -8.5143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3617 -8.8081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5777 -3.6918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3752 -3.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6607 -4.2762 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
12.8703 -5.3526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.3752 -5.5136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.8703 -4.0246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8201 -3.6723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5814 -7.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9462 -3.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1266 -6.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6405 -3.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9131 -7.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8599 -3.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6428 -6.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0530 -2.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1289 -7.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3752 -3.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0896 -5.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0896 -4.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6607 -5.1012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3517 -4.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
1 21 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
2 22 2 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 23 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 24 2 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 32 1 0 0 0 0
19 34 1 0 0 0 0
20 33 1 0 0 0 0
20 35 1 0 0 0 0
25 40 1 0 0 0 0
26 32 1 0 0 0 0
26 40 2 0 0 0 0
26 43 1 0 0 0 0
27 33 1 0 0 0 0
27 41 1 0 0 0 0
27 44 1 0 0 0 0
28 41 1 0 0 0 0
28 43 2 0 0 0 0
29 42 1 0 0 0 0
29 44 2 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
40 42 1 0 0 0 0
41 42 2 0 0 0 0
M CHG 1 26 1
M END
> <DATABASE_ID>
FDB023212
> <DATABASE_NAME>
foodb
> <SMILES>
NC1=[N+](C=NC2=C1N=CN2C1OC(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C(O)C1O)C1OC(COP(O)(O)=O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C15H25N5O20P4/c16-12-7-13(18-4-19(12)14-10(23)8(21)5(37-14)1-35-41(25,26)27)20(3-17-7)15-11(24)9(22)6(38-15)2-36-43(31,32)40-44(33,34)39-42(28,29)30/h3-6,8-11,14-16,21-24H,1-2H2,(H6,25,26,27,28,29,30,31,32,33,34)/p+1
> <INCHI_KEY>
KYTPWZMUSLPBJZ-UHFFFAOYSA-O
> <FORMULA>
C15H26N5O20P4
> <MOLECULAR_WEIGHT>
720.2835
> <EXACT_MASS>
720.012159345
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
57.45685484996005
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
11
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-9-[3,4-dihydroxy-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9H-1λ⁵-purin-1-ylium
> <ALOGPS_LOGP>
-0.04
> <JCHEM_LOGP>
-11.349989969044149
> <ALOGPS_LOGS>
-2.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.3485796133674697
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.032243310423227
> <JCHEM_PKA_STRONGEST_BASIC>
0.5435113846530919
> <JCHEM_POLAR_SURFACE_AREA>
386.5699999999999
> <JCHEM_REFRACTIVITY>
132.85679999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.75e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-1-{3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl}-9-{3,4-dihydroxy-5-[({hydroxy[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-2-yl}-1λ⁵-purin-1-ylium
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023212
> <GENERIC_NAME>
Phosphoribosyl-ATP
$$$$