150855
  -OEChem-05302104212D

 39 40  0     1  0  0  0  0  0999 V2000
    6.3745   -2.6495    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.9568   -3.3539    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -0.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -1.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -1.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623   -3.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1835   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655   -3.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9513   -3.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0613   -4.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8523   -2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    1.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    2.9029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    4.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -1.1360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2044   -1.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8954   -0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    0.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7922   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854    0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -0.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    0.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349   -2.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -2.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    1.5929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    3.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1187   -1.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    4.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413    4.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3157   -3.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5597   -4.7129    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  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  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 32  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  2  0  0  0  0
  8 35  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 19 13  1  6  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 22  1  0  0  0  0
 14 24  2  0  0  0  0
 15 24  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  1  6  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
150855

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCBEAIAgAAOQAAHFgIDAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,5<I>R</I>)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FTDHDKPUHBLBTL-SHYZEUOFSA-N

> <PUBCHEM_XLOGP3>
-4.5

> <PUBCHEM_EXACT_MASS>
387.02326768

> <PUBCHEM_MOLECULAR_FORMULA>
C9H15N3O10P2

> <PUBCHEM_MOLECULAR_WEIGHT>
387.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O

> <PUBCHEM_CACTVS_TPSA>
201

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.02326768

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  13  6
13  21  8
13  22  8
14  22  8
14  24  8
17  20  6
21  23  8
23  24  8
16  4  5

$$$$
