131
Mrv1652309032023502D
23 25 0 0 1 0 999 V2000
6.9922 2.1365 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 0.6808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8071 1.0969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8647 2.5471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3238 1.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4759 1.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6604 2.6202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5084 2.8048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8597 -0.3570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8597 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -0.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -1.4335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -2.6710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 1.0955 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1182 1.7621 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1159 0.4272 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9025 1.5058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5707 1.9896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3411 -1.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 -0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
14 3 1 6 0 0 0
15 4 1 6 0 0 0
5 18 1 0 0 0 0
16 9 1 1 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 20 2 0 0 0 0
10 21 1 0 0 0 0
11 19 2 0 0 0 0
11 23 1 0 0 0 0
12 22 1 0 0 0 0
12 23 2 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 1 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
M END
> <DATABASE_ID>
BMDB0000045
> <DATABASE_NAME>
bmdb
> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1
> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
> <INCHI_KEY>
UDMBCSSLTHHNCD-KQYNXXCUSA-N
> <FORMULA>
C10H14N5O7P
> <MOLECULAR_WEIGHT>
347.2212
> <EXACT_MASS>
347.063084339
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
29.957102512672282
> <JCHEM_BIOAVAILABILITY>
1
> <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}phosphonic acid
> <ALOGPS_LOGP>
-3.13
> <JCHEM_LOGP>
-4.740681198452267
> <ALOGPS_LOGS>
-2.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.252553227745937
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.224067419365932
> <JCHEM_PKA_STRONGEST_BASIC>
3.920119321056712
> <JCHEM_POLAR_SURFACE_AREA>
186.07000000000002
> <JCHEM_REFRACTIVITY>
74.06850000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.31e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
adenylate
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0000045
> <GENERIC_NAME>
Adenosine monophosphate
> <SYNONYMS>
5'-adenosine monophosphate; 5'-adenylate; 5'-adenylic acid; 5'-AMP; Adenosine 5'-monophosphate; Adenosine 5'-phosphate; Adenosine 5'-phosphorate; Adenosine 5'-phosphoric acid; Adenosine phosphate; Adenosine-5'-monophosphorate; Adenosine-5'-monophosphoric acid; Adenosine-5-monophosphorate; Adenosine-5-monophosphoric acid; adenosine-monophosphate; adenosine-phosphate; Adenovite; Adenylate; Adenylic acid; AMP; Cardiomone; Lycedan; Muscle adenylate; Muscle adenylic acid; My-B-Den; My-beta-Den; Phosaden; Phosphaden; Phosphentaside
$$$$