
  Mrv0541 08131208452D          

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    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9592   -9.7070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46 10  1  0  0  0  0
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 50 19  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000245

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](N)(CCC(O)=O)C(=O)OC1=NC(=N)NC2=C1N(C)C(=CN2)C([H])(OC(=O)[C@@]([H])(N)CCC(O)=O)C([H])(C)OC(=O)[C@@]([H])(N)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N8O12/c1-10(43-22(40)11(26)3-6-15(34)35)19(44-23(41)12(27)4-7-16(36)37)14-9-30-20-18(33(14)2)21(32-25(29)31-20)45-24(42)13(28)5-8-17(38)39/h9-13,19H,3-8,26-28H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H3,29,30,31,32)/t10?,11-,12-,13-,19?/m0/s1

> <INCHI_KEY>
SRBIKUAVFZRKSG-SUWBZHBXSA-N

> <FORMULA>
C25H36N8O12

> <MOLECULAR_WEIGHT>
640.5997

> <EXACT_MASS>
640.245268656

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
61.434786566764004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-amino-5-[(1-{[(2S)-2-amino-4-carboxybutanoyl]oxy}-1-(4-{[(2S)-2-amino-4-carboxybutanoyl]oxy}-2-imino-5-methyl-1,2,5,8-tetrahydropteridin-6-yl)propan-2-yl)oxy]-5-oxopentanoic acid

> <ALOGPS_LOGP>
-3.52

> <JCHEM_LOGP>
-9.86866000679397

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.072468801782252

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.333246664005935

> <JCHEM_PKA_STRONGEST_BASIC>
8.482371445044894

> <JCHEM_POLAR_SURFACE_AREA>
332.37

> <JCHEM_REFRACTIVITY>
168.90700000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-amino-5-[(1-{[(2S)-2-amino-4-carboxybutanoyl]oxy}-1-(4-{[(2S)-2-amino-4-carboxybutanoyl]oxy}-2-imino-5-methyl-1,8-dihydropteridin-6-yl)propan-2-yl)oxy]-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
