1073
  Mrv0541 02231215132D          

 24 26  0  0  1  0            999 V2000
    4.8787    2.8532    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467    0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2821   -0.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    0.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1323    2.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6637    3.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251    3.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936    2.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -1.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.7760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -0.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6170    0.4147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8305   -0.6640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8328    0.6709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5792    1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 24  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
 15  4  1  6  0  0  0
 16  5  1  1  0  0  0
  6 19  1  0  0  0  0
 17 10  1  6  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  2  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4736

> <DATABASE_NAME>
t3db

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]3O)C2=NC(F)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13FN5O7P/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1

> <INCHI_KEY>
GIUYCYHIANZCFB-FJFJXFQQSA-N

> <FORMULA>
C10H13FN5O7P

> <MOLECULAR_WEIGHT>
365.2117

> <EXACT_MASS>
365.053662512

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
28.87688367851876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R)-5-(6-amino-2-fluoro-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-3.616550941463389

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2628654941159185

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3419445332809987

> <JCHEM_PKA_STRONGEST_BASIC>
0.5987534594277133

> <JCHEM_POLAR_SURFACE_AREA>
186.07000000000002

> <JCHEM_REFRACTIVITY>
74.93210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fludarabine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4736

> <NAME>
Fludarabine

> <CAS>
75607-67-9

> <SYNONYMS>
2-Fluoro-ara AMP; 2-Fluoroadenine arabinoside 5'-monophosphate; 2F-Ara-AMP; 9-beta-Arabinofuranosyl-2-fluoroadenine-5'-phosphate; 9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-(dihydrogen phosphate); 9-beta-D-Arabinofuranosyl-2-fluoroadenine 5'-monophosphate; FAMP; Fludara; Fludarabine 5'-monophosphate; Fludarabine monophosphate; Fludarabine phosphate; Fludura

> <TYPES>
Organic Compound; Amine; Organofluoride; Ether; Drug; Antineoplastic Agent; Synthetic Compound

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