Mrv1909 01032021022D          

 36 38  0  0  0  0            999 V2000
   -0.0645    0.8948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7604    0.8948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1729    0.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194    1.6794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0154    1.6794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0672    2.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    1.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922    2.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659    0.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9008    1.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.5939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    0.7368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    1.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    1.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    1.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4141    1.7221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6277    0.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    1.7221    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0566    0.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    2.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770    0.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -1.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4770   -2.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.5340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -0.5340    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -0.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -1.9630    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -2.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 27  4  1  0  0  0  0
 27  5  1  0  0  0  0
  4  1  1  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  1 28  1  6  0  0  0
  2  3  1  6  0  0  0
  4 17  1  1  0  0  0
  5  9  1  1  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9  7  1  0  0  0  0
  7 11  1  0  0  0  0
  8  7  2  0  0  0  0
  8 12  1  0  0  0  0
 11 14  2  0  0  0  0
 14 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 23 19  1  0  0  0  0
 19 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 21  2  0  0  0  0
 25 22  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 28 33  1  0  0  0  0
 33 29  1  0  0  0  0
 29 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 31  2  0  0  0  0
 35 32  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04022

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
BUFLLCUFNHESEH-UUOKFMHZSA-N

> <FORMULA>
C10H17N5O17P4

> <MOLECULAR_WEIGHT>
603.1603

> <EXACT_MASS>
602.956990191

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.029708563943143

> <JCHEM_AVERAGE_POLARIZABILITY>
44.686448654840355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3S,4R,5R)-4-hydroxy-3-{[hydroxy(phosphonooxy)phosphoryl]oxy}-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

> <JCHEM_LOGP>
-4.760669291372514

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-5

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.4785596947549227

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0166417073973983

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000023539435

> <JCHEM_POLAR_SURFACE_AREA>
342.3300000000001

> <JCHEM_REFRACTIVITY>
118.69379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04022

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01534

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine tetraphosphate

> <SYNONYMS>
Guanosine-5',3'-tetraphosphate

$$$$