53477735
  -OEChem-05302104312D

 33 35  0     1  0  0  0  0  0999 V2000
    3.3100    0.5000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.9883   -0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0420   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9883    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1760   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077    1.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1077   -1.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5256    1.1140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7372    1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    0.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3819   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1088    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0349    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 30  1  0  0  0  0
  7 17  2  0  0  0  0
  8 19  2  0  0  0  0
 14  9  1  6  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAIAAAAAAAAAAAAAAAAAASAAAAAkQAAAAAAAAEgAAAAAHgAQCCAADBThgAYDAAPABRCIQgFWUICAAAAAAAAAAAEIAECBAAIAgQAOAAAPByICAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(6R)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methyl-pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(6R)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(6<I>R</I>)-2-hydroxy-2-oxo-4<I>a</I>,6,7,7<I>a</I>-tetrahydro-4<I>H</I>-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[(6R)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-5-methylpyrimidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-1-[(6R)-2-oxidanyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(6R)-2-hydroxy-2-keto-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl]-5-methyl-pyrimidine-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6?,7?,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QSJFDOVQWZVUQG-KAVNDROISA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
304.04603776

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13N2O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
304.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC3C(O2)COP(=O)(O3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN(C(=O)NC1=O)[C@H]2CC3C(O2)COP(=O)(O3)O

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.04603776

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  17  8
10  19  8
11  13  3
12  15  3
16  18  8
18  19  8
14  9  6
9  16  8
9  17  8

$$$$
