104767
  -OEChem-05181310252D

 35 38  0     1  0  0  0  0  0999 V2000
    7.6648   -2.0562    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.6442    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8083    0.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867    1.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.9549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451   -0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1912    3.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590    2.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.2515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3424    0.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3919    1.3085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3381    0.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3919   -0.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1857    2.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605    1.4856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2393   -0.6083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -0.3971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8580    2.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    2.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7124   -0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771    4.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  5 19  1  0  0  0  0
 17  6  1  1  0  0  0
  6 31  1  0  0  0  0
  7 33  1  0  0  0  0
  9 23  2  0  0  0  0
 18 10  1  6  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 32  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 24  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  6  0  0  0
 16 19  1  0  0  0  0
 16 26  1  1  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAEAAAAAAAAAAAAAAAAWJAAAAkQAAAAAAAAEgBgAAAHgBQCCAAGBzhlgYBsBfMFxCoQQdwdICAgC0HEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-3H-purin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl]-2-amino-8-bromo-3H-purin-6-one

> <PUBCHEM_IUPAC_NAME>
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-3H-purin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[(4aR,6R,7R,7aS)-2,7-bis(oxidanyl)-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-azanyl-8-bromanyl-3H-purin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-keto-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl]-2-amino-8-bromo-3H-purin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YUFCOOWNNHGGOD-UMMCILCDSA-N

> <PUBCHEM_XLOGP3_AA>
-2.4

> <PUBCHEM_EXACT_MASS>
422.957946

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11BrN5O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
424.101402

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(O2)N3C4=C(C(=O)N=C(N4)N)N=C3Br)O)OP(=O)(O1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)N=C(N4)N)N=C3Br)O)OP(=O)(O1)O

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.957946

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  10  6
10  20  8
10  21  8
11  20  8
11  24  8
12  21  8
12  22  8
13  23  8
13  24  8
15  25  6
16  26  5
20  22  8
22  23  8
17  6  5

$$$$