
  Mrv0541 08131208472D          

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M  END
> <DATABASE_ID>
M2MDB000283

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@](N)(CCC(O)=O)C(=O)OC1=NC(=N)NC2=C1NC(=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/C24H34N8O12/c1-9(42-21(39)10(25)2-5-14(33)34)18(43-22(40)11(26)3-6-15(35)36)13-8-29-19-17(30-13)20(32-24(28)31-19)44-23(41)12(27)4-7-16(37)38/h8-12,18,30H,2-7,25-27H2,1H3,(H,33,34)(H,35,36)(H,37,38)(H3,28,29,31,32)/t9?,10-,11-,12-,18?/m0/s1

> <INCHI_KEY>
XPPZDBCBKYATPW-MQXOEPKGSA-N

> <FORMULA>
C24H34N8O12

> <MOLECULAR_WEIGHT>
626.5732

> <EXACT_MASS>
626.229618592

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
59.11094962804583

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <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-1,2,5,8-tetrahydropteridin-6-yl)propan-2-yl)oxy]-5-oxopentanoic acid

> <ALOGPS_LOGP>
-3.46

> <JCHEM_LOGP>
-10.245013114328643

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.1376488847306483

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.441676555659475

> <JCHEM_PKA_STRONGEST_BASIC>
8.523445526260236

> <JCHEM_POLAR_SURFACE_AREA>
341.16

> <JCHEM_REFRACTIVITY>
163.6123000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-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-5,8-dihydro-1H-pteridin-6-yl)propan-2-yl)oxy]-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
