24316
  -OEChem-05072419132D

 35 38  0     1  0  0  0  0  0999 V2000
    6.9300    2.9664    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.3381    0.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    2.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8805    2.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8083    0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    3.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621    3.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.8494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    1.3200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3424    1.0093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8083    0.5153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3919   -0.2895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0867    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605    1.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179    0.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266   -0.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -0.3857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4144    1.1508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6620    1.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    1.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -2.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8473    4.0447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  4 18  1  0  0  0  0
 16  5  1  6  0  0  0
  5 30  1  0  0  0  0
  6 33  1  0  0  0  0
  8 22  2  0  0  0  0
 17  9  1  1  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 32  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 23  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  1  0  0  0
 15 18  1  0  0  0  0
 15 25  1  6  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24316

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
616

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAIAAAAAAAAAAAAAAAAAAWJAAAAkQAAAAAAAAEgBgAAAHgAQCCAACBzhlgYFsBfMFxCoQQdxdICAgC0XEKABUAGoVECDWApAyCAeQIAPAALTAGDwMAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purin-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl]-2-amino-3H-purin-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-[(4<I>a</I><I>R</I>,6<I>R</I>,7<I>R</I>,7<I>a</I><I>S</I>)-2,7-dihydroxy-2-oxo-4<I>a</I>,6,7,7<I>a</I>-tetrahydro-4<I>H</I>-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3<I>H</I>-purin-6-one

> <PUBCHEM_IUPAC_NAME>
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-3H-purin-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-[(4aR,6R,7R,7aS)-2,7-bis(oxidanyl)-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-azanyl-3H-purin-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-keto-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-6-yl]-2-amino-3H-purin-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZOOGRGPOEVQQDX-UUOKFMHZSA-N

> <PUBCHEM_XLOGP3_AA>
-3.4

> <PUBCHEM_EXACT_MASS>
345.04743474

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12N5O7P

> <PUBCHEM_MOLECULAR_WEIGHT>
345.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O

> <PUBCHEM_CACTVS_TPSA>
171

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.04743474

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
10  19  8
10  23  8
11  20  8
11  21  8
12  22  8
12  23  8
14  24  5
15  25  6
19  21  8
21  22  8
16  5  6
17  9  5
9  19  8
9  20  8

$$$$