Mrv0541 05041408592D
26 27 0 0 1 0 999 V2000
1.1276 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7044 -3.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1893 -2.7523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2032 -0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4186 -0.5465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8839 -3.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 -0.0616 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0837 -0.5465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3387 -1.3312 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0333 -1.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3990 -4.0009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -2.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8538 -1.9986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6977 -1.1587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3856 -0.3337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -1.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3460 0.1959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2991 -0.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8163 -0.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -1.3312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6010 -0.5887 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.2612 0.2633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3138 0.5418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9547 0.2683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 -1.2021 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
5 4 1 1 0 0 0
6 2 1 0 0 0 0
7 5 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
11 6 2 0 0 0 0
12 6 1 0 0 0 0
12 10 2 0 0 0 0
13 3 1 0 0 0 0
9 13 1 1 0 0 0
13 10 1 0 0 0 0
7 14 1 6 0 0 0
15 10 1 0 0 0 0
19 1 1 0 0 0 0
8 19 1 6 0 0 0
20 4 1 0 0 0 0
21 5 1 0 0 0 0
21 9 1 0 0 0 0
22 16 1 0 0 0 0
22 17 1 0 0 0 0
22 18 2 0 0 0 0
22 20 1 0 0 0 0
5 23 1 6 0 0 0
7 24 1 1 0 0 0
8 25 1 1 0 0 0
9 26 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0057186
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(OC)[C@]1([H])O
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N3O8P/c1-19-8-7(14)5(4-20-22(16,17)18)21-9(8)13-3-2-6(11)12-10(13)15/h2-3,5,7-9,14H,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,7-,8-,9-/m1/s1
> <INCHI_KEY>
USRXKJOTSNCJMA-ZOQUXTDFSA-N
> <FORMULA>
C10H16N3O8P
> <MOLECULAR_WEIGHT>
337.2231
> <EXACT_MASS>
337.067501015
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
29.151682209013575
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-3-hydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-1.58
> <JCHEM_LOGP>
-2.4927174395625884
> <ALOGPS_LOGS>
-1.97
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.250898918445828
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2082186498751648
> <JCHEM_PKA_STRONGEST_BASIC>
2.6247351482587433
> <JCHEM_POLAR_SURFACE_AREA>
165.13
> <JCHEM_REFRACTIVITY>
81.5814
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.61e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-3-hydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
$$$$