Mrv0541 05041412212D
39 41 0 0 1 0 999 V2000
-2.8931 -6.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9793 -5.8951 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0992 -1.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3119 -5.4102 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -1.2640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3687 -0.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 0.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5582 -5.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7307 -4.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3981 -4.5897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7330 -5.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 -5.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4720 -6.5662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9770 -4.4403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6646 -3.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6344 -2.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4820 -2.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0992 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8169 -3.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1495 -2.7994 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.1563 -5.9527 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 -1.7306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9502 -6.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 -2.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7432 -1.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6986 0.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 2 1 1 0 0 0
7 5 1 0 0 0 0
9 6 1 0 0 0 0
10 9 1 0 0 0 0
11 8 2 0 0 0 0
12 8 1 0 0 0 0
13 10 1 0 0 0 0
14 7 1 0 0 0 0
16 11 1 0 0 0 0
17 3 2 0 0 0 0
17 11 1 0 0 0 0
18 3 1 0 0 0 0
18 12 2 0 0 0 0
19 4 2 0 0 0 0
19 8 1 0 0 0 0
7 20 1 1 0 0 0
20 15 2 0 0 0 0
21 4 1 0 0 0 0
21 12 1 0 0 0 0
13 21 1 1 0 0 0
5 22 1 6 0 0 0
9 23 1 6 0 0 0
10 24 1 6 0 0 0
25 14 2 0 0 0 0
26 14 1 0 0 0 0
15 27 1 4 0 0 0
30 2 1 0 0 0 0
31 6 1 0 0 0 0
31 13 1 0 0 0 0
32 15 1 0 0 0 0
33 28 1 0 0 0 0
33 29 2 0 0 0 0
33 30 1 0 0 0 0
33 32 1 0 0 0 0
5 34 1 6 0 0 0
6 35 1 6 0 0 0
7 36 1 1 0 0 0
9 37 1 1 0 0 0
10 38 1 1 0 0 0
13 39 1 6 0 0 0
M END
> <DATABASE_ID>
M2MDB004367
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@](C)(O)[C@]([H])(N=C(O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1
> <INCHI_KEY>
GHLUPQUHEIJRCU-DWVDDHQFSA-N
> <FORMULA>
C15H21N6O11P
> <MOLECULAR_WEIGHT>
492.3346
> <EXACT_MASS>
492.100592056
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
42.06581396694375
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R)-2-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)methylidene}amino)-3-hydroxybutanoic acid
> <ALOGPS_LOGP>
-2.01
> <JCHEM_LOGP>
-4.197234059675066
> <ALOGPS_LOGS>
-2.26
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.4950558555272333
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.580199673390917
> <JCHEM_PKA_STRONGEST_BASIC>
4.866965162489186
> <JCHEM_POLAR_SURFACE_AREA>
265.18999999999994
> <JCHEM_REFRACTIVITY>
103.8561
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.70e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)(hydroxy)methylidene]amino}-3-hydroxybutanoic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB23796
> <GENERIC_NAME>
L-Threonylcarbamoyladenylate
$$$$