Mrv2104 05272301462D
36 38 0 0 0 0 999 V2000
-3.4000 3.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9303 3.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5875 3.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3054 3.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0572 2.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2448 2.6945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1842 2.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6283 2.5512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4663 3.4697 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.9966 1.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8091 1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0913 0.3687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3394 1.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1519 1.6327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 -1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 -1.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1830 -3.1745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -3.1745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4324 -3.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 -3.7557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5817 -4.5094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 -4.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 -5.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 -2.3346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
7 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
5 14 1 0 0 0 0
7 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
20 24 1 0 0 0 0
24 25 1 0 0 0 0
23 26 1 0 0 0 0
22 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
27 32 1 0 0 0 0
30 33 1 0 0 0 0
28 34 2 0 0 0 0
17 35 2 0 0 0 0
17 36 1 0 0 0 0
M CHG 2 10 -1 36 -1
M END
> <DATABASE_ID>
NP0339723
> <DATABASE_NAME>
NP-MRD
> <SMILES>
NC1=NC(=O)N(C=C1)C1OC(COP([O-])(=O)OC2(CC(O)C(O)C(O2)C(O)CO)C([O-])=O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/p-2
> <INCHI_KEY>
YWWJKULNWGRYAS-UHFFFAOYNA-L
> <FORMULA>
C17H24N3O15P
> <MOLECULAR_WEIGHT>
541.36
> <EXACT_MASS>
541.095601243
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
60
> <JCHEM_AVERAGE_POLARIZABILITY>
46.14939355174159
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(oxido)phosphoryl)oxy]-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylate
> <JCHEM_LOGP>
-4.768195749216862
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.8693314589048953
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4043735393973007
> <JCHEM_PKA_STRONGEST_BASIC>
4.141679437011089
> <JCHEM_POLAR_SURFACE_AREA>
297.25
> <JCHEM_REFRACTIVITY>
118.07169999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
2-({[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(oxido)phosphoryl}oxy)-6-(1,2-dihydroxyethyl)-4,5-dihydroxyoxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$