45489773
Mrv0541 07091216292D
19 18 0 0 1 0 999 V2000
3.5220 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2365 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6655 0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5220 -0.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8075 0.2063 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2365 0.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8075 1.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9650 -0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 -0.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 0.4620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3190 1.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 1.5428 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2960 1.0313 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9509 -0.7178 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -1.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.0495 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6795 1.2870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 6 0 0 0
1 17 1 0 0 0 0
6 2 1 6 0 0 0
2 18 1 0 0 0 0
7 3 1 1 0 0 0
3 19 1 0 0 0 0
4 9 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001584
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H]O[C@@]([H])(C([H])=O)[C@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C5H10O4/c1-3(7)5(9)4(8)2-6/h2-5,7-9H,1H3/t3-,4+,5-/m1/s1
> <INCHI_KEY>
WDRISBUVHBMJEF-MROZADKFSA-N
> <FORMULA>
C5H10O4
> <MOLECULAR_WEIGHT>
134.1305
> <EXACT_MASS>
134.057908808
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
12.530233860172126
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R,4R)-2,3,4-trihydroxypentanal
> <ALOGPS_LOGP>
-1.74
> <JCHEM_LOGP>
-1.8911156543333332
> <ALOGPS_LOGS>
0.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.194042725332771
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.101347856550953
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0539920576398973
> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999
> <JCHEM_REFRACTIVITY>
29.839399999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.75e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5'-deoxyribose
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21175
> <GENERIC_NAME>
5'-Deoxyribose
$$$$