Mrv0541 06301311532D
30 31 0 0 0 0 999 V2000
16.6588 -4.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8383 -4.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9463 -4.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3752 -4.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6621 -4.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6608 -4.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3765 -4.7642 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1437 -4.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4628 -5.5846 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.2697 -5.7562 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6822 -5.0417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9877 -5.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9642 -4.6967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8081 -5.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.5027 -4.9555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2318 -4.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6608 -5.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8497 -6.1367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6053 -6.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6521 -6.3766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3917 -3.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2167 -5.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6456 -3.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8206 -5.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0897 -4.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9476 -4.7642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1302 -4.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5187 -3.9392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8042 -4.3517 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
11.2331 -4.3517 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
6 3 1 0 0 0 0
6 4 1 0 0 0 0
7 5 1 1 0 0 0
8 1 1 0 0 0 0
9 7 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
13 8 2 0 0 0 0
14 8 1 0 0 0 0
14 12 2 0 0 0 0
15 2 1 0 0 0 0
11 15 1 1 0 0 0
15 12 1 0 0 0 0
16 3 1 0 0 0 0
17 6 1 0 0 0 0
9 18 1 6 0 0 0
10 19 1 6 0 0 0
20 12 1 0 0 0 0
25 4 1 0 0 0 0
26 5 1 0 0 0 0
27 7 1 0 0 0 0
27 11 1 0 0 0 0
29 21 1 0 0 0 0
29 22 2 0 0 0 0
29 25 1 0 0 0 0
29 28 1 0 0 0 0
30 23 1 0 0 0 0
30 24 2 0 0 0 0
30 26 1 0 0 0 0
30 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030719
> <DATABASE_NAME>
foodb
> <SMILES>
OCC(O)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=N)N=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6?,7-,9-,10-,11-/m1/s1
> <INCHI_KEY>
HHPOUCCVONEPRK-JANFQQFMSA-N
> <FORMULA>
C12H21N3O13P2
> <MOLECULAR_WEIGHT>
477.255
> <EXACT_MASS>
477.054960797
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
39.3117063002003
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](2,3-dihydroxypropoxy)phosphinic acid
> <ALOGPS_LOGP>
-2.00
> <JCHEM_LOGP>
-4.244904802955526
> <ALOGPS_LOGS>
-1.73
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.5446881920674165
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7746851799319234
> <JCHEM_PKA_STRONGEST_BASIC>
3.3446386965457173
> <JCHEM_POLAR_SURFACE_AREA>
252.11999999999995
> <JCHEM_REFRACTIVITY>
104.44019999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.98e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
cdpglycerol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB030719
> <GENERIC_NAME>
CDP-glycerol
$$$$