5462266
  -OEChem-05042400522D

 36 36  0     1  0  0  0  0  0999 V2000
    3.0800    0.8287    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990   -0.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9112   -2.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868   -2.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    0.5197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    1.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    1.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7709   -0.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2849    3.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7591   -0.4585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2238    1.1888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.8068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -1.7186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1900   -0.7675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4990   -1.7186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8080   -0.7675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2389   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9670    0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180    0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0770    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7805   -2.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930   -0.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114   -1.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9050   -0.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -0.4801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526   -1.0725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946   -2.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8346   -3.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043    0.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5377    0.8070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528    1.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6342    0.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652    2.2217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741    2.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5378    1.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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
 13  3  1  6  0  0  0
  3 27  1  0  0  0  0
 15  4  1  6  0  0  0
  4 28  1  0  0  0  0
  5 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  9 20  2  0  0  0  0
 16 10  1  1  0  0  0
 10 18  2  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  1  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5462266

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzPAIAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAHgAQCCAACBThgAYBAALABxAoQAIgtIAAAAEAAAAAAIAYAAADUAIAgAAaQAAHFgADAADwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R,3S,4R,5R)-5-[(Z)-(1-amino-2-formamido-ethylidene)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R,3S,4R,5R)-5-[(Z)-(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-[(<I>Z</I>)-(1-amino-2-formamidoethylidene)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R,3S,4R,5R)-5-[(Z)-(1-azanyl-2-formamido-ethylidene)amino]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R,3S,4R,5R)-5-[(Z)-(1-amino-2-formamido-ethylidene)amino]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H16N3O8P/c9-5(1-10-3-12)11-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H2,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PMCOGCVKOAOZQM-XVFCMESISA-N

> <PUBCHEM_XLOGP3_AA>
-4.6

> <PUBCHEM_EXACT_MASS>
313.06750147

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16N3O8P

> <PUBCHEM_MOLECULAR_WEIGHT>
313.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(O1)N=C(CNC=O)N)O)O)OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H]1[C@H]([C@H]([C@@H](O1)/N=C(/CNC=O)\N)O)O)OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
184

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.06750147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  10  5
14  17  5
13  3  6
15  4  6

$$$$