Mrv0541 02241201502D
23 25 0 0 0 0 999 V2000
6.6187 -8.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6187 -9.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 -8.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 -9.9057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1898 -8.6682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1898 -9.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3332 -8.2557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0477 -8.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3332 -9.9057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0477 -9.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7621 -8.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4767 -8.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9056 -8.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9056 -9.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1911 -8.2557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1911 -9.9057 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
9.4767 -9.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4753 -9.9057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9043 -7.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7621 -7.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1911 -7.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7786 -10.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6036 -10.6201 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 2 0 0 0 0
7 1 2 0 0 0 0
2 1 1 0 0 0 0
8 7 1 0 0 0 0
9 2 1 0 0 0 0
10 8 1 0 0 0 0
10 9 1 0 0 0 0
11 8 1 0 0 0 0
12 11 1 0 0 0 0
14 13 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
12 15 1 0 0 0 0
17 16 1 0 0 0 0
17 12 1 0 0 0 0
18 6 1 0 0 0 0
19 3 2 0 0 0 0
20 11 2 0 0 0 0
21 15 1 0 0 0 0
22 16 2 0 0 0 0
23 16 1 0 0 0 0
M CHG 1 23 -1
M END
> <DATABASE_ID>
FDB028370
> <DATABASE_NAME>
foodb
> <SMILES>
NC1=NC(=O)C2=NC(CNC2=N1)C(=O)C1OP([O-])(=O)OCC1O
> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H,19,20)(H3,11,12,14,15,18)/p-1
> <INCHI_KEY>
YQGTWNYNWXGPDP-UHFFFAOYSA-M
> <FORMULA>
C10H11N5O7P
> <MOLECULAR_WEIGHT>
344.1974
> <EXACT_MASS>
344.039609243
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
28.682621467576496
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-(2-amino-4-oxo-4,6,7,8-tetrahydropteridine-6-carbonyl)-5-hydroxy-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-olate
> <ALOGPS_LOGP>
-1.45
> <JCHEM_LOGP>
-2.5883215861624524
> <ALOGPS_LOGS>
-1.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.483873085724365
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7722380059578882
> <JCHEM_PKA_STRONGEST_BASIC>
3.342490460836732
> <JCHEM_POLAR_SURFACE_AREA>
188.08999999999997
> <JCHEM_REFRACTIVITY>
69.7449
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.73e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-4-oxo-7,8-dihydro-6H-pteridine-6-carbonyl)-5-hydroxy-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-olate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028370
> <GENERIC_NAME>
Molybdopterin precursor Z
$$$$