13945
  -OEChem-05302104172D

 34 35  0     1  0  0  0  0  0999 V2000
    6.3745   -3.2767    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.5134   -0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -2.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -2.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    0.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9623   -4.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1835   -2.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5655   -3.8644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    0.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    2.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    3.7757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044   -1.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2044   -1.7632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8954   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -0.2243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7922   -2.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5704    1.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8384    2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920   -1.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168   -1.6662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -0.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -1.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    0.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2349   -2.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -3.1682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    0.9657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    2.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1674    4.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2413    4.0857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789   -4.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1187   -2.0723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
 12  3  1  1  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
 15  9  1  6  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 20  2  0  0  0  0
 11 20  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  6  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCBEAIAgAAOQAAHFgIDAACwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NCMVOABPESMRCP-SHYZEUOFSA-N

> <PUBCHEM_XLOGP3>
-3.4

> <PUBCHEM_EXACT_MASS>
307.05693679

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N3O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
307.20

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

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

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.05693679

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
10  18  8
10  20  8
13  16  6
17  19  8
19  20  8
12  3  5
15  9  6
9  17  8
9  18  8

$$$$
