(3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate

C6H13O7PS — CID 329

IUPAC(3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate
SMILESCSCC(O)C(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)
InChIKeyCNSJRYUMVMWNMC-UHFFFAOYSA-N
MW260.20 g/mol
LogP-1.25
Rot. Bonds7

About (3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate

(3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate (PubChem CID 329) has the molecular formula C6H13O7PS and a molecular weight of 260.20 g/mol. Its IUPAC name is (3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate.

Molecular Properties

Compound Name(3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate
PubChem CID329
Molecular FormulaC6H13O7PS
Molecular Weight260.20 g/mol
Exact Mass260.01
IUPAC Name(3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate
SMILESCSCC(O)C(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)
InChIKeyCNSJRYUMVMWNMC-UHFFFAOYSA-N
XLogP-1.25
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate?
The IUPAC name of (3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate (CID 329) is (3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate.
What is the SMILES notation for (3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate?
The canonical SMILES for (3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate is CSCC(O)C(O)C(=O)COP(=O)(O)O.
What is the InChIKey of (3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate?
The InChIKey is CNSJRYUMVMWNMC-UHFFFAOYSA-N. 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).
What are the key properties of (3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate?
(3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate has a molecular weight of 260.20 g/mol, XLogP of -1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-5-methylsulfanyl-2-oxopentyl) dihydrogen phosphate is sourced from PubChem (CID 329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).