Mrv1652309042000182D
31 33 0 0 1 0 999 V2000
14.8628 -11.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8628 -12.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5773 -12.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2917 -12.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2917 -11.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5773 -11.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0062 -12.8861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7207 -12.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7207 -11.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0062 -11.2360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4351 -12.8861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1496 -12.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1496 -11.6485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4351 -11.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0062 -13.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2917 -14.1236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.2917 -14.9486 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5773 -15.3611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8628 -14.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1483 -15.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5773 -13.7111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0062 -15.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5773 -16.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.8641 -12.8861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4351 -10.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1483 -11.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1483 -12.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4338 -14.9486 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
12.7193 -15.3611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4338 -14.1236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1483 -14.5361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 1 2 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 5 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 9 1 0 0 0 0
7 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
16 21 1 1 0 0 0
17 22 1 6 0 0 0
18 23 1 6 0 0 0
12 24 2 0 0 0 0
14 25 2 0 0 0 0
1 26 1 0 0 0 0
2 27 1 0 0 0 0
20 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
M END
> <DATABASE_ID>
FDB022449
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=C(N2)C(=O)NC(=O)N1
> <INCHI_IDENTIFIER>
InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1
> <INCHI_KEY>
YTNIXZGTHTVJBW-SCRDCRAPSA-N
> <FORMULA>
C17H23N4O9P
> <MOLECULAR_WEIGHT>
458.3597
> <EXACT_MASS>
458.120264866
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
41.64647898106709
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-0.17
> <JCHEM_LOGP>
-1.1133401606666669
> <ALOGPS_LOGS>
-2.85
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.508886308657804
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.496334340949363
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5198094632847409
> <JCHEM_POLAR_SURFACE_AREA>
200.92
> <JCHEM_REFRACTIVITY>
118.50809999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.42e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
fmnh(.)
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022449
> <GENERIC_NAME>
FMNH
$$$$