Mrv1652306222023532D
32 33 0 0 1 0 999 V2000
-0.6110 -1.8216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 1.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7604 -0.4005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7743 2.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 2.2902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9897 1.8053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9097 1.0206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5450 -0.9817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3957 0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8806 -0.2280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4248 0.3532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 3.1152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0300 -1.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 1.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4274 5.5009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3878 6.0306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8977 4.4613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4755 3.9067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9854 2.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8796 4.3555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4936 4.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9458 2.8672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7347 1.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 4.9910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5151 3.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6427 5.2459 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 3.1221 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-4.6866 4.1840 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.0573 2.6647 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5730 1.2219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2843 0.2856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
5 3 2 0 0 0 0
6 2 1 0 0 0 0
7 4 1 6 0 0 0
7 6 1 0 0 0 0
8 2 1 0 0 0 0
9 5 1 0 0 0 0
11 9 2 0 0 0 0
11 10 1 0 0 0 0
12 3 1 0 0 0 0
8 12 1 6 0 0 0
12 10 1 0 0 0 0
6 13 1 1 0 0 0
14 9 1 0 0 0 0
15 10 2 0 0 0 0
23 4 1 0 0 0 0
24 7 1 0 0 0 0
24 8 1 0 0 0 0
27 16 1 0 0 0 0
27 17 1 0 0 0 0
27 18 2 0 0 0 0
27 25 1 0 0 0 0
28 19 1 0 0 0 0
28 20 2 0 0 0 0
28 23 1 0 0 0 0
28 26 1 0 0 0 0
29 21 1 0 0 0 0
29 22 2 0 0 0 0
29 25 1 0 0 0 0
29 26 1 0 0 0 0
6 30 1 6 0 0 0
7 31 1 1 0 0 0
8 32 1 1 0 0 0
M END
> <DATABASE_ID>
YMDB00745
> <DATABASE_NAME>
YMDB
> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1C=C(C)C(O)=NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
> <INCHI_KEY>
NHVNXKFIZYSCEB-XLPZGREQSA-N
> <FORMULA>
C10H17N2O14P3
> <MOLECULAR_WEIGHT>
482.1683
> <EXACT_MASS>
481.989262798
> <JCHEM_ACCEPTOR_COUNT>
11
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
36.59837789743729
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[hydroxy({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.39
> <JCHEM_LOGP>
-2.086216578666666
> <ALOGPS_LOGS>
-1.70
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.5314813591657925
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952835615680885
> <JCHEM_PKA_STRONGEST_BASIC>
-3.24034425909658
> <JCHEM_POLAR_SURFACE_AREA>
238.68999999999994
> <JCHEM_REFRACTIVITY>
88.03069999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.52e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
dTTP
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00745
> <GENERIC_NAME>
dTTP
> <SYNONYMS>
2'-Deoxythymidine 5'-triphosphate; 2'-Deoxythymidine triphosphate; 5-Methyl-dUTP; 5'-TTP; Deoxy-TTP; Deoxythymidine 5'-triphosphate; Deoxythymidine triphosphate; dThd5'PPP; dTTP; pppdT; Thymidine 5'-triphosphate; Thymidine 5'-triphosphic acid; Thymidine mono(tetrahydrogen triphosphate); thymidine triphosphate; THYMIDINE-5'-TRIPHOSPHATE; TTP; ttp, thymidine 5-triphosphate
$$$$