70332330
  -OEChem-05072405412D

 58 59  0     1  0  0  0  0  0999 V2000
    3.5398   -2.3649    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0298    0.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -3.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6262   -2.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533   -1.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    1.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    1.8965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    3.3965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -0.6424    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7208   -0.6424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118    0.3087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2208    0.8965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3086   -1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8909   -2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587   -4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4787   -2.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6999   -1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0819   -2.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677   -4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -0.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -0.5454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9734   -0.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    1.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -1.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9771   -3.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8431   -3.4665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9803   -2.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0644   -2.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2015   -1.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3355   -1.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -2.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803   -3.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463   -3.2452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8179    3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246   -2.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -4.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4065   -5.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725   -5.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -5.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693   -5.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -4.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -2.9981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481   -3.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853   -4.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
 15  4  1  6  0  0  0
  4 36  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 49  1  0  0  0  0
  9 19  2  0  0  0  0
 10 26  2  0  0  0  0
 16 11  1  6  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  6  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 37  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70332330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
713

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAIAAAAAAAAAAAAAAAAAASAAAAAgAAAAAAAAAAAAAAAAHgAQCCAADFThgAYDAAPABxCIQCFWUICAAAAAAgAIAAAIAECDEAIAgAAOQAAPFyITAMDwMAoAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,4S,5R)-2-(tert-butoxymethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-3-yl] tert-butyl hydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
tert-butyl [(2R,4S,5R)-5-(2,4-dioxo-1-pyrimidinyl)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]-3-oxolanyl] hydrogen phosphate

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

> <PUBCHEM_IUPAC_NAME>
tert-butyl [(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]oxolan-3-yl] hydrogen phosphate

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,4S,5R)-2-(tert-butoxymethyl)-5-(2,4-diketopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-3-yl] tert-butyl hydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H29N2O9P/c1-16(2,3)25-9-10-13(27-29(23,24)28-17(4,5)6)12(21)14(26-10)19-8-7-11(20)18-15(19)22/h7-8,10,12-14,21H,9H2,1-6H3,(H,23,24)(H,18,20,22)/t10-,12+,13?,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BGTDAGLEPMRVBA-QRMSVCKNSA-N

> <PUBCHEM_XLOGP3>
-0.6

> <PUBCHEM_EXACT_MASS>
436.16106750

> <PUBCHEM_MOLECULAR_FORMULA>
C17H29N2O9P

> <PUBCHEM_MOLECULAR_WEIGHT>
436.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)OP(=O)(O)OC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC[C@@H]1C([C@@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)OP(=O)(O)OC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.16106750

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
16  11  6
11  19  8
11  20  8
12  19  8
12  26  8
14  17  6
20  25  8
25  26  8
13  3  3
15  4  6

$$$$