Mrv0541 05311207052D
43 45 0 0 0 0 999 V2000
3.5691 3.0668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5903 12.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 6.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 7.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5253 6.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 4.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 3.8205 0.0000 C 0 3 0 0 0 0 0 0 0 0 0 0
-2.4188 11.1962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 7.1786 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1904 6.6937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2704 5.9090 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0319 10.6442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8603 9.8372 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0757 9.5823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7252 3.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4626 10.1343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5758 5.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0607 4.6604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7553 5.2416 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
2.8579 8.0036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8165 10.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 9.2852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9042 8.7753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2101 3.2393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9113 6.0815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 7.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 8.7951 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.3134 8.9009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3005 9.2439 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.6342 10.9413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 5.9090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6780 9.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3349 8.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4497 8.0105 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.5065 9.0724 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.2433 11.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5930 7.5531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 7.5085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0852 6.0381 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4690 11.3438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6450 10.0922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6888 9.0303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2911 9.3274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
7 1 1 0 0 0 0
7 6 1 0 0 0 0
8 2 1 6 0 0 0
9 5 1 0 0 0 0
10 3 1 1 0 0 0
10 9 1 0 0 0 0
11 5 1 0 0 0 0
12 8 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 7 1 0 0 0 0
16 14 1 0 0 0 0
18 15 2 0 0 0 0
18 17 1 0 0 0 0
19 6 2 0 0 0 0
11 19 1 1 0 0 0
19 17 1 0 0 0 0
9 20 1 1 0 0 0
12 21 1 6 0 0 0
13 22 1 6 0 0 0
14 23 1 6 0 0 0
24 15 1 0 0 0 0
25 17 2 0 0 0 0
30 8 1 0 0 0 0
30 16 1 0 0 0 0
31 10 1 0 0 0 0
31 11 1 0 0 0 0
16 32 1 6 0 0 0
34 4 1 0 0 0 0
34 26 2 0 0 0 0
34 27 1 0 0 0 0
34 33 1 0 0 0 0
35 28 2 0 0 0 0
35 29 1 0 0 0 0
35 32 1 0 0 0 0
35 33 1 0 0 0 0
8 36 1 1 0 0 0
9 37 1 6 0 0 0
10 38 1 6 0 0 0
11 39 1 6 0 0 0
12 40 1 1 0 0 0
13 41 1 1 0 0 0
14 42 1 1 0 0 0
16 43 1 1 0 0 0
M CHG 4 7 1 19 1 27 -1 29 -1
M END
> <DATABASE_ID>
M2MDB001344
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@]1(O)C[C@]([H])(O[C@@]1([H])CCP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@@]([H])(C)[C@@]([H])(O)[C@@]([H])(O)[C@@]1([H])O)[N+]1=C[C+](C)C(O)=NC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O14P2/c1-7-6-19(17(25)18-15(7)24)11-5-9(20)10(31-11)3-4-34(26,27)33-35(28,29)32-16-14(23)13(22)12(21)8(2)30-16/h6,8-14,16,20-23H,3-5H2,1-2H3,(H-2,18,24,25,26,27,28,29)/t8-,9-,10-,11-,12+,13+,14+,16+/m0/s1
> <INCHI_KEY>
NQGLMWQXKRELIQ-AYDVIBIJSA-N
> <FORMULA>
C17H26N2O14P2
> <MOLECULAR_WEIGHT>
544.3409
> <EXACT_MASS>
544.085926574
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
47.31362182439833
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-hydroxy-1-[(2S,4S,5S)-4-hydroxy-5-[2-({[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl phosphonato]oxy}phosphinato)ethyl]oxolan-2-yl]-5-methyl-2-oxo-2,5-dihydro-1λ⁵-pyrimidine-1,5-bis(ylium)
> <ALOGPS_LOGP>
0.32
> <JCHEM_LOGP>
-7.3437121624036905
> <ALOGPS_LOGS>
-1.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
1.8518445335599734
> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.751552633944635
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2757960109653688
> <JCHEM_POLAR_SURFACE_AREA>
250.76999999999995
> <JCHEM_REFRACTIVITY>
108.27859999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.33e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-1-[(2S,4S,5S)-4-hydroxy-5-(2-{[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl phosphonato]oxyphosphinato}ethyl)oxolan-2-yl]-5-methyl-2-oxo-5H-1λ⁵-pyrimidine-1,5-bis(ylium)
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20537
> <GENERIC_NAME>
TDP-Rhamnose
$$$$