3274948
  -OEChem-05302104252D

 34 35  0     1  0  0  0  0  0999 V2000
    3.3590   -2.5972    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.2503   -0.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535   -2.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236   -2.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -3.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733    0.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -1.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413    0.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    2.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413    3.6461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -1.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9413   -1.8927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6322   -0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -0.3539    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5290   -2.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    1.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752    2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413    2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -2.4451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536   -1.7957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3222   -0.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -1.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9937   -0.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718   -2.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6999   -3.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    0.8361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8880   -3.0988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    2.4561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560   -3.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9043    3.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    3.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  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
  3 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 18  2  0  0  0  0
  9 15  1  0  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 33  1  0  0  0  0
 11 34  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  0  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 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3274948

> <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>
[5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate

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

> <PUBCHEM_IUPAC_INCHIKEY>
FVSAHFFHPOLBLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-3

> <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)CO)OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(C(OC1N2C=CC(=NC2=O)N)CO)OP(=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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  3
17  19  8
19  20  8
12  3  3
15  9  3
9  17  8
9  18  8

$$$$
