Structure #1
Mrv0541 02241206192D
38 41 0 0 0 0 999 V2000
-5.7689 6.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 2.3190 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
-5.0152 6.3846 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
0.6411 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9290 7.2050 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
-4.1753 7.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0865 1.4216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5079 7.0557 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
-0.3984 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5941 6.2352 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
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
-5.5964 7.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0891 8.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 1.4216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7542 7.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 -2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9468 4.2918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9166 2.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 4.8436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 5.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 3.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3478 5.8996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1831 1.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9267 5.7503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0991 4.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 3.6244 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-3.0129 4.9298 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 32 1 0 0 0 0
3 18 2 0 0 0 0
3 21 1 0 0 0 0
4 7 1 0 0 0 0
4 33 1 0 0 0 0
5 8 1 0 0 0 0
5 34 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 22 2 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 26 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
13 20 2 0 0 0 0
13 27 1 0 0 0 0
14 21 1 0 0 0 0
14 34 1 0 0 0 0
15 33 1 0 0 0 0
15 35 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
28 37 1 0 0 0 0
29 37 2 0 0 0 0
30 38 1 0 0 0 0
31 38 2 0 0 0 0
32 37 1 0 0 0 0
35 38 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB000366
> <DATABASE_NAME>
M2MDB
> <SMILES>
CC1OC(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=NC3=C2NC(=N)N=C3O)C(O)C(O)C1=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O15P2/c1-4-7(22)9(24)11(26)15(33-4)35-38(30,31)36-37(28,29)32-2-5-8(23)10(25)14(34-5)21-3-18-6-12(21)19-16(17)20-13(6)27/h3-5,8-11,14-15,23-26H,2H2,1H3,(H,28,29)(H,30,31)(H3,17,19,20,27)
> <INCHI_KEY>
PNHLMHWWFOPQLK-UHFFFAOYSA-N
> <FORMULA>
C16H23N5O15P2
> <MOLECULAR_WEIGHT>
587.3258
> <EXACT_MASS>
587.066588115
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_AVERAGE_POLARIZABILITY>
49.89264193371237
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[3,4-dihydroxy-5-(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)oxy]phosphinic acid
> <ALOGPS_LOGP>
-1.28
> <JCHEM_LOGP>
-3.6173944752591534
> <ALOGPS_LOGS>
-1.97
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.028134514806997
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7441763452505334
> <JCHEM_PKA_STRONGEST_BASIC>
4.941581145231438
> <JCHEM_POLAR_SURFACE_AREA>
305.03000000000003
> <JCHEM_REFRACTIVITY>
126.78199999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.35e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
{[3,4-dihydroxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(3,4-dihydroxy-6-methyl-5-oxooxan-2-yl)oxyphosphinic acid
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB01391
> <GENERIC_NAME>
GDP-4-Dehydro-6-L-deoxygalactose
$$$$