Details of the Drug

General Information of Drug (ID: DMIAQX4)

Drug Name

Heptulose-2-Phosphate

Synonyms

Heptulose-2-Phosphate; 6gpb; H2P; Heptulose-2-P; 1-Deoxygluco-heptulose 2-phosphate; Heptulose 2-phosphate; AC1Q6S5N; AC1L3Z5G; SCHEMBL4312544; 1-deoxy-2-o-phosphono-; A-d-gluco-hept-2-ulopyranose; 1-Deoxy-D-gluco-heptulose 2-phosphate; DB04195; 92642-58-5; 1-deoxy-2-O-phosphono-alpha-D-gluco-hept-2-ulopyranose; alpha-D-gluco-2-Heptulopyranose, 1-deoxy-, 2-(dihydrogen phosphate); [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl] dihydrogen phosphate

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

274.16

Logarithm of the Partition Coefficient (xlogp)

-3.5

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C7H15O9P
IUPAC Name: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methyloxan-2-yl] dihydrogen phosphate
Canonical SMILES: C[C@]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OP(=O)(O)O
InChI: InChI=1S/C7H15O9P/c1-7(16-17(12,13)14)6(11)5(10)4(9)3(2-8)15-7/h3-6,8-11H,2H2,1H3,(H2,12,13,14)/t3-,4-,5+,6-,7-/m1/s1
InChIKey: QZBAZODTRUGOQS-XUUWZHRGSA-N