164628
  -OEChem-05302104212D

 41 42  0     1  0  0  0  0  0999 V2000
    6.4021   -2.4945    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.9844   -3.1989    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -1.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8144   -1.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9899   -3.3035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112   -1.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931   -3.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9790   -3.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0890   -4.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8799   -2.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -0.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2320   -0.9809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9230   -0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8198   -1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -1.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -0.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    0.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626   -2.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907   -2.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464   -1.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3434   -3.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5874   -4.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
 16  4  1  1  0  0  0
  4 33  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  2  0  0  0  0
  8 39  1  0  0  0  0
  9 24  2  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 19 14  1  6  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  1  6  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164628

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAADBThgAYDAAPABxCIQgFWUICAAAAAAAAAAAEIAECBEAIAgQAOQAAPByIDAMCwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-oxolanyl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,5R)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16N2O11P2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(22-8)4-21-25(19,20)23-24(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UJLXYODCHAELLY-XLPZGREQSA-N

> <PUBCHEM_XLOGP3>
-3.9

> <PUBCHEM_EXACT_MASS>
402.02293333

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16N2O11P2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.02293333

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  14  6
14  21  8
14  22  8
15  22  8
15  24  8
17  20  6
21  23  8
23  24  8
16  4  5

$$$$
