Mrv2104 05272301332D
29 30 0 0 0 0 999 V2000
-0.6078 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2752 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0203 -2.5687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.1953 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2897 -3.2361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1101 -3.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0459 -3.9898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0597 -1.7840 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
0.8443 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4027 -0.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5743 0.6369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3589 0.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5304 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 0.3398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8004 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 -1.0192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0598 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2314 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0160 -0.4672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1875 0.3398 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 0.5113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9945 0.1683 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.3590 1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1437 1.4017 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.9283 1.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 2.1863 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.3986 0.6171 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
5 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
11 17 2 0 0 0 0
2 9 1 0 0 0 0
3 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 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
M CHG 4 9 1 24 -1 28 -1 29 -1
M END
> <DATABASE_ID>
NP0339681
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(O)C1=[N+](CC2=C(N)N=C(C)N=C2)C(C)=C(CCOP([O-])(=O)OP([O-])([O-])=O)S1
> <INCHI_IDENTIFIER>
InChI=1/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p-2
> <INCHI_KEY>
RRUVJGASJONMDY-UHFFFAOYNA-L
> <FORMULA>
C14H20N4O8P2S
> <MOLECULAR_WEIGHT>
466.34
> <EXACT_MASS>
466.04880595
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
41.333090563399395
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(2-{[oxido(phosphonatooxy)phosphoryl]oxy}ethyl)-1,3-thiazol-3-ium
> <JCHEM_LOGP>
-7.044720068351056
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
2.2198240046203117
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.778581644115254
> <JCHEM_PKA_STRONGEST_BASIC>
6.482054571076405
> <JCHEM_POLAR_SURFACE_AREA>
197.69
> <JCHEM_REFRACTIVITY>
113.21439999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-(2-{[oxido(phosphonatooxy)phosphoryl]oxy}ethyl)-1,3-thiazol-3-ium
> <JCHEM_VEBER_RULE>
0
$$$$