Mrv1652307202023102D
27 29 0 0 0 0 999 V2000
9998.7021 9998.0327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.4921 9998.0244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.9997 9999.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.7157 9999.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.4296 9999.8850 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10003.1518 9999.4859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.016910000.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.842310000.6002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.8658 9999.8992 0.0000 Se 0 0 0 0 0 0 0 0 0 0 0 0
10004.280510000.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.455110000.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.5838 9999.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.6147 9999.9658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.2022 9998.6962 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.0272 9998.6962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10000.2821 9999.4808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9995.571110000.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9996.1215 9999.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.8666 9999.2108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9996.4187 9998.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.2256 9998.7691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9997.4806 9999.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.928510000.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.2342 9999.8892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9998.148110000.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.341110000.8812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9998.9487 9999.4766 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
9 10 2 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
13 16 1 0 0 0 0
14 1 1 1 0 0 0
15 2 1 1 0 0 0
16 3 1 6 0 0 0
22 23 2 0 0 0 0
23 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
18 17 1 0 0 0 0
25 26 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
22 24 1 0 0 0 0
27 24 1 6 0 0 0
27 14 1 0 0 0 0
13 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023314
> <DATABASE_NAME>
foodb
> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)O[Se](O)(=O)=O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O10PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-26(18,19)25-27(20,21)22/h2-4,6-7,10,16-17H,1H2,(H,18,19)(H2,11,12,13)(H,20,21,22)/t4-,6-,7-,10-/m1/s1
> <INCHI_KEY>
XCADVMZZFPIERR-KQYNXXCUSA-N
> <FORMULA>
C10H14N5O10PSe
> <MOLECULAR_WEIGHT>
474.18
> <EXACT_MASS>
474.964350033
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
35.23383224852584
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]selenonic acid
> <ALOGPS_LOGP>
-2.67
> <JCHEM_LOGP>
-6.293544093998542
> <ALOGPS_LOGS>
-2.30
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.6137240666259816
> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5146613755882674
> <JCHEM_PKA_STRONGEST_BASIC>
3.9432122525959423
> <JCHEM_POLAR_SURFACE_AREA>
229.43999999999994
> <JCHEM_REFRACTIVITY>
91.41940000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.40e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
adenylylselenate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023314
> <GENERIC_NAME>
Adenylylselenate
$$$$