Mrv1652303082006192D
38 39 0 0 0 0 999 V2000
3.0814 4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 -3.9282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 -3.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 -0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3802 2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1209 3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2728 -1.0550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5517 3.1925 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8075 -3.8419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9403 -0.5701 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6077 -1.0550 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3528 -1.8396 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6582 -2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3363 3.4475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2924 -4.5094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1431 -3.0883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8377 -2.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 4.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9386 3.7446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9403 0.2548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3923 -0.8001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9937 -1.6672 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.5912 2.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7228 -0.5228 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.2129 1.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2310 1.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6170 1.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3167 0.0068 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5955 2.1306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5278 -1.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2525 0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4679 0.2617 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4240 1.3237 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.1438 -0.2402 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1648 2.6405 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6753 -0.1955 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1911 -1.6384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9782 -2.5747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0 0 0 0
7 4 1 1 0 0 0
8 5 1 0 0 0 0
9 2 1 0 0 0 0
10 7 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
14 1 1 1 0 0 0
14 6 1 0 0 0 0
14 8 1 0 0 0 0
15 9 2 0 0 0 0
16 9 1 0 0 0 0
16 13 2 0 0 0 0
17 3 1 0 0 0 0
12 17 1 1 0 0 0
17 13 1 0 0 0 0
18 6 1 0 0 0 0
8 19 1 6 0 0 0
10 20 1 6 0 0 0
11 21 1 6 0 0 0
22 13 1 0 0 0 0
14 23 1 1 0 0 0
28 4 1 0 0 0 0
29 5 1 0 0 0 0
30 7 1 0 0 0 0
30 12 1 0 0 0 0
32 24 1 0 0 0 0
32 25 2 0 0 0 0
32 28 1 0 0 0 0
32 31 1 0 0 0 0
33 26 1 0 0 0 0
33 27 2 0 0 0 0
33 29 1 0 0 0 0
33 31 1 0 0 0 0
7 34 1 6 0 0 0
8 35 1 6 0 0 0
10 36 1 1 0 0 0
11 37 1 1 0 0 0
12 38 1 6 0 0 0
M CHG 2 22 -1 24 -1
M END
> <DATABASE_ID>
MMDBc0030011
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(COP(O)(=O)OP([O-])(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2[O-])[C@]([H])(O)[C@]1([H])O)[C@@](C)(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/p-2/t7-,8-,10-,11-,12-,14+/m1/s1
> <INCHI_KEY>
YFAUKWZNPVBCFF-XHIBXCGHSA-L
> <FORMULA>
C14H23N3O14P2
> <MOLECULAR_WEIGHT>
519.294
> <EXACT_MASS>
519.066623588
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
43.584131205357565
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[({hydroxy[(2R,3S)-2,3,4-trihydroxy-3-methylbutoxy]phosphoryl phosphono}oxy)methyl]oxolan-2-yl]-4-imino-1,4-dihydropyrimidin-2-olate
> <ALOGPS_LOGP>
-1.73
> <JCHEM_LOGP>
-4.611989542530284
> <ALOGPS_LOGS>
-1.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.5406688718482373
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7734910875909096
> <JCHEM_PKA_STRONGEST_BASIC>
3.342646991099132
> <JCHEM_POLAR_SURFACE_AREA>
278.01
> <JCHEM_REFRACTIVITY>
124.46949999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.52e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[hydroxy((2R,3S)-2,3,4-trihydroxy-3-methylbutoxy)phosphoryl phosphono]oxy}methyl)oxolan-2-yl]-4-iminopyrimidin-2-olate
> <JCHEM_VEBER_RULE>
0
$$$$