[(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate

C6H11O7PS-2 — CID 23615271

IUPAC[(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate
SMILESCSC[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]
InChIInChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6+/m1/s1
InChIKeyCNSJRYUMVMWNMC-RITPCOANSA-L
MW258.19 g/mol
LogP-2.51
Rot. Bonds7

About [(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate

[(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate (PubChem CID 23615271) has the molecular formula C6H11O7PS-2 and a molecular weight of 258.19 g/mol. Its IUPAC name is [(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate.

Molecular Properties

Compound Name[(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate
PubChem CID23615271
Molecular FormulaC6H11O7PS-2
Molecular Weight258.19 g/mol
Exact Mass258.00
IUPAC Name[(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate
SMILESCSC[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-]
InChIInChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6+/m1/s1
InChIKeyCNSJRYUMVMWNMC-RITPCOANSA-L
XLogP-2.51
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 5-2.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate?
The IUPAC name of [(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate (CID 23615271) is [(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate.
What is the SMILES notation for [(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate?
The canonical SMILES for [(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate is CSC[C@@H](O)[C@@H](O)C(=O)COP(=O)([O-])[O-].
What is the InChIKey of [(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate?
The InChIKey is CNSJRYUMVMWNMC-RITPCOANSA-L. The full InChI is InChI=1S/C6H13O7PS/c1-15-3-5(8)6(9)4(7)2-13-14(10,11)12/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12)/p-2/t5-,6+/m1/s1.
What are the key properties of [(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate?
[(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate has a molecular weight of 258.19 g/mol, XLogP of -2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl] phosphate is sourced from PubChem (CID 23615271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).