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>
YMDB00402

> <DATABASE_NAME>
YMDB

> <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

> <YMDB_ID>
YMDB00402

> <GENERIC_NAME>
Phosphoribosyl pyrophosphate

> <SYNONYMS>
5-Phospho-a-D-ribose-1-diphosphate; 5-Phospho-a-D-ribosyl pyrophosphate; 5-Phospho-alpha-D-ribose 1-diphosphate; 5-Phospho-alpha-D-ribose-1-diphosphate; 5-Phospho-alpha-D-ribosyl pyrophosphate; 5-phospho-alpha-D-riobse 1-diphosphate; 5-Phospho-alpha-delta-ribose 1-diphosphate; 5-Phospho-alpha-delta-ribose-1-diphosphate; 5-Phospho-alpha-delta-ribosyl pyrophosphate; 5-Phosphoribose 1-pyrophosphate; 5-Phosphoribosyl 1-diphosphate; 5-Phosphoribosyl a-1-pyrophosphate; 5-Phosphoribosyl-1-pyrophosphate; 5-Phosphorylribose 1-a-diphosphate; 5-Phosphorylribose 1-alpha-diphosphate; 5-Phosphorylribose 1-pyrophosphate; 5-Phosphorylribosyl 1-pyrophosphate; a-D-5-(dihydrogen phosphate) 1-(trihydrogen pyrophosphate) Ribofuranose; a-D-5-Phosphoribosyl 1-pyrophosphate; a-D-Ribofuranose 5-phosphate 1-pyrophosphate; a-D-Ribofuranose, 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate); alpha-D-5-(dihydrogen phosphate) 1-(trihydrogen pyrophosphate) Ribofuranose; alpha-D-5-Phosphoribosyl 1-pyrophosphate; alpha-D-Ribofuranose 5-phosphate 1-pyrophosphate; alpha-D-Ribofuranose, 5-(dihydrogen phosphate) 1-(trihydrogen diphosphate); alpha-delta-5-(dihydrogen phosphate) 1-(trihydrogen pyrophosphate) Ribofuranose; alpha-delta-5-Phosphoribosyl 1-pyrophosphate; alpha-delta-Ribofuranose 5-phosphate 1-pyrophosphate; Phosphoribosyl pyrophosphate; Phosphoribosyl pyrophosphic acid; Phosphoribosyl-1-pyrophosphate; Phosphoribosyl-pyrophosphate; Phosphoribosylpyrophosphorate; Phosphoribosylpyrophosphoric acid; PP-Ribose-P; PRib-PP; PRPP

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