Mrv1652304082023362D
20 20 0 0 0 0 999 V2000
9999.311810000.5633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9998.597210000.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.882610000.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.7787 9998.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.079110000.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.5699 9998.7033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10002.792510000.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.507810000.5633 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
10003.095510001.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10004.221210000.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.920210001.2766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.692010000.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.024610000.1600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.2795 9999.3754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.1045 9999.3754 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.359410000.1600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9998.5972 9999.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9995.738710000.1510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.453310000.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.168110000.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
5 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
13 1 1 6 0 0 0
14 4 1 1 0 0 0
16 5 1 6 0 0 0
15 6 1 1 0 0 0
2 3 1 0 0 0 0
19 18 2 0 0 0 0
20 19 1 0 0 0 0
3 20 1 0 0 0 0
2 17 2 0 0 0 0
M END
> <DATABASE_ID>
BMDB0001308
> <DATABASE_NAME>
bmdb
> <SMILES>
O[C@H]1[C@@H](O)[C@H](NC(=O)CNC=O)O[C@@H]1COP(O)(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
> <INCHI_KEY>
VDXLUNDMVKSKHO-XVFCMESISA-N
> <FORMULA>
C8H15N2O9P
> <MOLECULAR_WEIGHT>
314.1865
> <EXACT_MASS>
314.0515166
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
35
> <JCHEM_AVERAGE_POLARIZABILITY>
25.651467502321367
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-formamidoacetamido)oxolan-2-yl]methoxy}phosphonic acid
> <ALOGPS_LOGP>
-2.28
> <JCHEM_LOGP>
-3.867787448666667
> <ALOGPS_LOGS>
-1.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.251389402211153
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2263355568590275
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5302762200112934
> <JCHEM_POLAR_SURFACE_AREA>
174.64999999999998
> <JCHEM_REFRACTIVITY>
60.248099999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.52e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-formamidoacetamido)oxolan-2-yl]methoxyphosphonic acid
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0001308
> <GENERIC_NAME>
5'-Phosphoribosyl-N-formylglycinamide
> <SYNONYMS>
5'-P-ribosyl-N-formylglycineamide; 5'-phosphoribosyl-formylglycinamide; 5'-phosphoribosyl-N-formylglycinamide; 5'-phosphoribosyl-N-formylglycineamide; 5-phosphoribosyl-N-formalglycineamide; N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide
$$$$