Mrv0541 02241222252D
23 25 0 0 1 0 999 V2000
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 -1.4521 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4991 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 -1.7070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2691 -2.1195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9840 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5387 -2.5320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7540 -2.7869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4991 0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 -3.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4991 -3.5716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6921 -3.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2061 -1.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 -2.4596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6350 -1.2221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 -1.6346 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
3.9206 -0.8096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 1 1 0 0 0 0
1 2 2 0 0 0 0
2 14 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
4 18 1 0 0 0 0
3 5 2 0 0 0 0
5 6 1 0 0 0 0
4 6 2 0 0 0 0
7 8 1 1 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 6 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 6 0 0 0
12 13 1 0 0 0 0
13 16 1 1 0 0 0
16 17 1 0 0 0 0
19 22 1 0 0 0 0
22 20 2 0 0 0 0
22 21 1 0 0 0 0
22 23 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00564
> <DATABASE_NAME>
YMDB
> <SMILES>
NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(22-23(18,19)20)6(17)4(1-16)21-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
> <INCHI_KEY>
QDFHPFSBQFLLSW-KQYNXXCUSA-N
> <FORMULA>
C10H14N5O7P
> <MOLECULAR_WEIGHT>
347.2212
> <EXACT_MASS>
347.063084339
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
29.583709389509554
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
> <ALOGPS_LOGP>
-3.13
> <JCHEM_LOGP>
-4.813372996938782
> <ALOGPS_LOGS>
-2.00
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
5.815683881751798
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6902710437260553
> <JCHEM_PKA_STRONGEST_BASIC>
4.913987171046688
> <JCHEM_POLAR_SURFACE_AREA>
186.06999999999996
> <JCHEM_REFRACTIVITY>
74.06850000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.51e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
adenosine 2'-phosphate
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00564
> <GENERIC_NAME>
Adenosine 2'-phosphate
> <SYNONYMS>
2'-Adenylic acid; adenosine 2'-monophosphate; Adenosine 2'-phosphate; Adenosine-2'-monophosphate; AMP 2'-phosphate
$$$$