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
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   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
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    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>
YMDB00165

> <DATABASE_NAME>
YMDB

> <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

> <YMDB_ID>
YMDB00165

> <GENERIC_NAME>
Phosphoribosyl-ATP

> <SYNONYMS>
1-(5-phospho-D-ribofuranosyl)adenosine 5'-(tetrahydrogen triphosphate); 1-(5-phospho-D-ribosyl)-ATP; 1-(5-Phosphoribosyl)-ATP; N1-(5-Phospho-D-ribosyl)-ATP

$$$$