Mrv1652307092020582D
16 16 0 0 0 0 999 V2000
9999.625210000.8709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.910710000.4584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.196310000.8709 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9998.607710001.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.477710000.4563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.782710001.5845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.6252 9999.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.9066 9999.6360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10001.0570 9998.3954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.4822 9999.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.054910000.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.340510000.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.3405 9999.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.0549 9999.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.7694 9999.6334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.769410000.4585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
7 8 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 11 1 0 0 0 0
1 12 1 0 0 0 0
13 7 1 0 0 0 0
14 9 1 0 0 0 0
15 10 1 0 0 0 0
M END
> <DATABASE_ID>
BMDB0001555
> <DATABASE_NAME>
bmdb
> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CN)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
> <INCHI_KEY>
ZMJGSOSNSPKHNH-UHFFFAOYSA-N
> <FORMULA>
C8H13N2O5P
> <MOLECULAR_WEIGHT>
248.173
> <EXACT_MASS>
248.056208048
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
29
> <JCHEM_AVERAGE_POLARIZABILITY>
22.149163667314372
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[4-(aminomethyl)-5-hydroxy-6-methylpyridin-3-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-0.99
> <JCHEM_LOGP>
-2.2240254392379724
> <ALOGPS_LOGS>
-1.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.741483417681486
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7417589844386874
> <JCHEM_PKA_STRONGEST_BASIC>
9.905510964077699
> <JCHEM_POLAR_SURFACE_AREA>
125.9
> <JCHEM_REFRACTIVITY>
56.63570000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.61e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pyridoxamine-5'-phosphate
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0001555
> <GENERIC_NAME>
Pyridoxamine 5'-phosphate
> <SYNONYMS>
Pyridoxamine 5'-phosphate; Pyridoxamine 5'-phosphic acid
$$$$