6132
  -OEChem-05302104152D

 40 41  0     1  0  0  0  0  0999 V2000
    6.8909   -2.6495    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    8.4732   -3.3539    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -0.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -3.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -3.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4677   -3.2494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5778   -4.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3687   -2.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.9029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.4029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -1.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118   -0.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7208   -1.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208    0.4029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    1.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -0.6233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.0390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.2168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.5410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    1.5929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    3.2129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6351   -1.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    4.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578    4.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8322   -3.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762   -4.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  8  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 19  1  0  0  0  0
  3 20  1  0  0  0  0
 17  4  1  1  0  0  0
  4 32  1  0  0  0  0
 18  5  1  1  0  0  0
  5 33  1  0  0  0  0
  6 21  1  0  0  0  0
  7 23  2  0  0  0  0
  9 36  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 20 14  1  6  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 23  1  0  0  0  0
 15 25  2  0  0  0  0
 16 25  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  6  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 24  2  0  0  0  0
 22 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzPAMAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAANABxCoQCJmdICAAAEAAgAIAAAYABCDEAIAgAAOQAAHFgITAADwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZWIADYZPOWUWEW-XVFCMESISA-N

> <PUBCHEM_XLOGP3>
-4.5

> <PUBCHEM_EXACT_MASS>
403.01818230

> <PUBCHEM_MOLECULAR_FORMULA>
C9H15N3O11P2

> <PUBCHEM_MOLECULAR_WEIGHT>
403.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
222

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.01818230

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  14  6
14  22  8
14  23  8
15  23  8
15  25  8
19  21  6
22  24  8
24  25  8
17  4  5
18  5  5

$$$$
