m1825
  Mrv1572012151520452D          

 63 65  0  0  1  0            999 V2000
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 62 63  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006815

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@](COC(=O)CCCCCCCC1CC1CCCCCC)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1O)N1C=CC(N)=NC1=O)OC(=O)CC(O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H73N3O16P2/c1-3-5-7-9-10-13-17-21-32(45)26-37(47)58-33(27-55-36(46)22-18-14-11-12-16-20-31-25-30(31)19-15-8-6-4-2)28-56-61(51,52)60-62(53,54)57-29-34-38(48)39(49)40(59-34)44-24-23-35(42)43-41(44)50/h23-24,30-34,38-40,45,48-49H,3-22,25-29H2,1-2H3,(H,51,52)(H,53,54)(H2,42,43,50)/t30?,31?,32?,33-,34-,38+,39?,40-/m1/s1

> <INCHI_KEY>
HQACGPQYMBKPKE-VGXUDMJPSA-N

> <FORMULA>
C41H73N3O16P2

> <MOLECULAR_WEIGHT>
925.988

> <EXACT_MASS>
925.446607279

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.24744746982799

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-[(3-hydroxydodecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
6.213407676666666

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.86316736556578

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.03198994044367964

> <JCHEM_PKA_STRONGEST_BASIC>
3.271625553457885

> <JCHEM_POLAR_SURFACE_AREA>
283.5

> <JCHEM_REFRACTIVITY>
226.01600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy([(2R)-3-{[8-(2-hexylcyclopropyl)octanoyl]oxy}-2-[(3-hydroxydodecanoyl)oxy]propoxy(hydroxy)phosphoryl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
