Mrv1652309042000182D
39 42 0 0 1 0 999 V2000
3.7694 1.4268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9784 1.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7656 -0.2119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2538 2.0891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9784 2.5091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 1.2564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0843 0.2801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5158 -0.9878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7731 2.7665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2593 2.9217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5441 1.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4221 -0.2006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6908 -0.9878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0041 -1.6501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5441 2.5091 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2556 3.7467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8288 1.2716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6387 0.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2177 -1.6576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 -0.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0984 -0.3557 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 -0.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0909 -1.2678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1060 0.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5478 -0.3557 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.3691 -0.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5554 -1.2073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5402 0.4655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0843 -0.7683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7997 -0.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0843 -1.5895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5149 -0.7683 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7997 -2.0058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3691 -2.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 -1.5895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2189 -0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7997 -2.8271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 -2.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8508 -0.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 1 1 1 0 0 0
1 4 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 6 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 1 0 0 0
13 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
29 26 1 6 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 1 0 0 0
32 35 1 0 0 0 0
32 36 1 1 0 0 0
33 37 1 1 0 0 0
35 38 1 6 0 0 0
36 39 1 0 0 0 0
5 9 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
33 35 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030881
> <DATABASE_NAME>
foodb
> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1
> <INCHI_KEY>
MVMSCBBUIHUTGJ-GDJBGNAASA-N
> <FORMULA>
C16H25N5O16P2
> <MOLECULAR_WEIGHT>
605.3411
> <EXACT_MASS>
605.077152801
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
64
> <JCHEM_AVERAGE_POLARIZABILITY>
48.721178469097254
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid
> <ALOGPS_LOGP>
-1.76
> <JCHEM_LOGP>
-5.287584132999999
> <ALOGPS_LOGS>
-1.89
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.176324364365109
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7325998238285534
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6484093801081894
> <JCHEM_POLAR_SURFACE_AREA>
327.43
> <JCHEM_REFRACTIVITY>
118.51129999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.77e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
guanosine diphosphomannose
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030881
> <GENERIC_NAME>
GDP-α-D-mannose
$$$$