Mrv0541 02241201482D          

 23 26  0  0  1  0            999 V2000
   11.3888  -18.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042  -18.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3888  -19.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033  -18.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042  -19.6323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8178  -19.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033  -19.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8178  -18.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1193  -18.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033  -20.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5323  -18.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0191  -17.3042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7302  -16.0009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3481  -16.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0194  -16.4197    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1980  -17.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1982  -16.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871  -17.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8093  -15.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1376  -14.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0824  -16.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8692  -17.0972    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609  -17.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
 12  2  1  1  0  0  0
  5  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
  8  6  2  0  0  0  0
  7  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 14 12  1  0  0  0  0
 16 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 13 19  1  1  0  0  0
 16 15  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  6  0  0  0
 22 17  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000818

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-6-5(3(1-16)20-9)21-23(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

> <INCHI_KEY>
UASRYODFRYWBRC-UUOKFMHZSA-N

> <FORMULA>
C10H12N5O7P

> <MOLECULAR_WEIGHT>
345.2053

> <EXACT_MASS>
345.047434275

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
29.106434045453927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2H-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-6,9-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-2.3973771412686973

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9818642383631335

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6988539991839868

> <JCHEM_PKA_STRONGEST_BASIC>
2.644189521168459

> <JCHEM_POLAR_SURFACE_AREA>
170.51999999999998

> <JCHEM_REFRACTIVITY>
71.28160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-tetrahydro-2λ⁵-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-3H-purin-6-one

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB11629

> <GENERIC_NAME>
Guanosine 2',3'-cyclic phosphate

$$$$