Mrv1652309032023592D
22 22 0 0 0 0 999 V2000
9998.969210000.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.254610000.1510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9997.540010000.5633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.6682 9999.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.8431 9999.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.825310000.1510 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9999.4382 9998.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.2390 9999.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.108610000.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.4138 9999.4362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.735110000.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.2279 9998.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.450510000.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.163810000.5633 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10002.753510001.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.881310000.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.578210001.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.350210000.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.682810000.1600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9999.9377 9999.3754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.7627 9999.3754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.017610000.1600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 1 1 1 0 0 0
20 7 1 1 0 0 0
22 11 1 6 0 0 0
21 12 1 1 0 0 0
M END
> <DATABASE_ID>
FDB021928
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@H]1[C@@H](O)[C@@H](OP(O)(=O)OP(O)(O)=O)O[C@@H]1COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C5H13O14P3/c6-3-2(1-16-20(8,9)10)17-5(4(3)7)18-22(14,15)19-21(11,12)13/h2-7H,1H2,(H,14,15)(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1
> <INCHI_KEY>
PQGCEDQWHSBAJP-TXICZTDVSA-N
> <FORMULA>
C5H13O14P3
> <MOLECULAR_WEIGHT>
390.0696
> <EXACT_MASS>
389.95181466
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
27.459895654699924
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
> <ALOGPS_LOGP>
-0.74
> <JCHEM_LOGP>
-2.971134817666666
> <ALOGPS_LOGS>
-1.53
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
1.7946491011714985
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0892767445547737
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6809081734732274
> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999998
> <JCHEM_REFRACTIVITY>
62.579600000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.16e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
phosphoribosylpyrophosphate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021928
> <GENERIC_NAME>
Phosphoribosyl pyrophosphate
$$$$