Mrv1652306031608132D          

 38 40  0  0  1  0            999 V2000
  -10.9871   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2065   -2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1263    5.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9364   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9364    3.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3162    3.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5567    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8268   -0.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0461    6.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761    4.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964    2.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5060    5.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8563    4.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7466    0.7893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6369   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259    6.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157    6.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659    7.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6664    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2065    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    8.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    6.2462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6157    9.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7761    7.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959    5.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4765    1.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    7.6494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6959    8.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5862    4.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1770    0.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1263    1.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3964    0.3216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9069   -1.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4765   -0.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0166    0.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26 24  2  0  0  0  0
 27 12  2  0  0  0  0
 27 21  1  0  0  0  0
 28 15  2  0  0  0  0
 28 19  1  0  0  0  0
 17 29  1  1  0  0  0
 29 22  1  0  0  0  0
 30 20  1  0  0  0  0
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 31 21  2  0  0  0  0
 31 24  1  0  0  0  0
 32  3  1  0  0  0  0
 32 13  1  0  0  0  0
 32 16  1  0  0  0  0
 33 18  2  0  0  0  0
 34 22  2  0  0  0  0
 35 23  2  0  0  0  0
 36  4  1  0  0  0  0
 36 18  1  0  0  0  0
 37  5  1  0  0  0  0
 37 23  1  0  0  0  0
 17 38  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044428

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](CCC(=O)OCC)(NC(=O)C1=CC=C(C=C1)N(C)CC1=NC2=C(N)NC(=N)N=C2N=C1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N8O5/c1-4-36-18(33)11-10-17(23(35)37-5-2)29-22(34)14-6-8-16(9-7-14)32(3)13-15-12-27-21-19(28-15)20(25)30-24(26)31-21/h6-9,12,17H,4-5,10-11,13H2,1-3H3,(H,29,34)(H4,25,26,27,30,31)/t17-/m0/s1

> <INCHI_KEY>
MZRRIAJJDAPQRO-KRWDZBQOSA-N

> <FORMULA>
C24H30N8O5

> <MOLECULAR_WEIGHT>
510.555

> <EXACT_MASS>
510.233916098

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
53.717445579122696

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,5-diethyl (2S)-2-[(4-{[(4-amino-2-imino-2,3-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioate

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.5373951119999989

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.715782631909097

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.618989744226994

> <JCHEM_PKA_STRONGEST_BASIC>
0.26097907663611686

> <JCHEM_POLAR_SURFACE_AREA>
183.91999999999996

> <JCHEM_REFRACTIVITY>
156.6094

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,5-diethyl (2S)-2-[(4-{[(4-amino-2-imino-3H-pteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
diethyl N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-L-glutamate

> <CAS>
43170-88-3

$$$$