Structure #1
Mrv0541 02241207072D
32 34 0 0 0 0 999 V2000
-1.1831 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 1.8341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.1271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 -1.1104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 2.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -2.3479 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.4534 -0.6979 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.2972 6.5267 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3.8268 5.4871 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2.2576 5.9970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7030 3.5748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1338 4.0847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1518 3.9789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 5.5929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6635 3.0451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0865 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7873 4.9574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1733 4.6144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0422 5.7421 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
0.9184 3.8298 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1.9803 4.7859 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
2 4 1 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
3 16 1 0 0 0 0
4 27 1 0 0 0 0
5 15 1 0 0 0 0
5 27 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 14 2 0 0 0 0
8 17 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
19 30 1 0 0 0 0
20 30 1 0 0 0 0
21 30 2 0 0 0 0
22 31 1 0 0 0 0
23 31 2 0 0 0 0
24 32 1 0 0 0 0
25 32 2 0 0 0 0
26 31 1 0 0 0 0
28 30 1 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
M CHG 4 17 -1 18 -1 19 -1 20 -1
M END
> <DATABASE_ID>
M2MDB001089
> <DATABASE_NAME>
M2MDB
> <SMILES>
OC1CC(OC1COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)N1C([O-])=NC2=C1NC(=N)N=C2[O-]
> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/p-4
> <INCHI_KEY>
BUZOGVVQWCXXDP-UHFFFAOYSA-J
> <FORMULA>
C10H12N5O14P3
> <MOLECULAR_WEIGHT>
519.1487
> <EXACT_MASS>
518.959359653
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
38.14964280190004
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
9-[4-hydroxy-5-({[hydroxy({[hydroxy(phosphonatooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-2-yl]-2-imino-3,9-dihydro-2H-purine-6,8-bis(olate)
> <ALOGPS_LOGP>
-0.75
> <JCHEM_LOGP>
-2.237291048236113
> <ALOGPS_LOGS>
-1.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.49315573462175
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8952652550107865
> <JCHEM_PKA_STRONGEST_BASIC>
5.3642930132014355
> <JCHEM_POLAR_SURFACE_AREA>
307.12000000000006
> <JCHEM_REFRACTIVITY>
126.62159999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-{4-hydroxy-5-[({hydroxy[hydroxy(phosphonatooxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-2-yl}-2-imino-3H-purine-6,8-bis(olate)
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20246
> <GENERIC_NAME>
8-Hydroxydeoxyguanosine 5'-triphosphate
$$$$