Mrv1572008131519112D
32 34 0 0 0 0 999 V2000
-2.1434 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5723 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8578 -2.6812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -2.6812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0012 -2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0012 -1.4437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7157 -2.6812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.2062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7144 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.2687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.0312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 1.4437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 0.2062 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.8578 2.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5723 2.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.6812 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
4 10 1 0 0 0 0
10 11 2 0 0 0 0
8 12 1 0 0 0 0
2 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
15 20 1 0 0 0 0
18 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
24 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
M CHG 2 29 -1 32 -1
M END
> <DATABASE_ID>
MMDBc0032180
> <DATABASE_NAME>
MIME
> <SMILES>
NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)NC(CCC([O-])=O)C([O-])=O)N2)N1
> <INCHI_IDENTIFIER>
InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/p-2
> <INCHI_KEY>
MSTNYGQPCMXVAQ-UHFFFAOYSA-L
> <FORMULA>
C19H21N7O6
> <MOLECULAR_WEIGHT>
443.421
> <EXACT_MASS>
443.156428584
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
53
> <JCHEM_AVERAGE_POLARIZABILITY>
43.75633139377499
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(4-{[(2-amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate
> <ALOGPS_LOGP>
0.18
> <JCHEM_LOGP>
-2.2237752242087367
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.204005738351694
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4675958752347134
> <JCHEM_PKA_STRONGEST_BASIC>
2.796095578971363
> <JCHEM_POLAR_SURFACE_AREA>
212.92999999999998
> <JCHEM_REFRACTIVITY>
143.0608
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.72e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-{[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioate
> <JCHEM_VEBER_RULE>
0
$$$$