[(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate

C6H13O7PS — CID 52940237

IUPAC[(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate
SMILESCSC[C@H]1OC(OP(=O)(O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-,6?/m1/s1
InChIKeyJTFITTQBRJDSTL-JDJSBBGDSA-N
MW260.20 g/mol
LogP-1.09
Rot. Bonds4

About [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate

[(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate (PubChem CID 52940237) has the molecular formula C6H13O7PS and a molecular weight of 260.20 g/mol. Its IUPAC name is [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate
PubChem CID52940237
Molecular FormulaC6H13O7PS
Molecular Weight260.20 g/mol
Exact Mass260.01
IUPAC Name[(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate
SMILESCSC[C@H]1OC(OP(=O)(O)O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-,6?/m1/s1
InChIKeyJTFITTQBRJDSTL-JDJSBBGDSA-N
XLogP-1.09
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Methylthioribose
CID 439904
S-methyl-5-thio-alpha-D-ribose 1-phosphate
CID 11988266
S-methyl-5-thio-alpha-D-ribose 1-phosphate(2-)
CID 45266677
5-methylthio-D-ribose
CID 10313378
5-Methylthioribose 1-phosphate
CID 53477720
5-S-methyl-5-thio-alpha-D-ribofuranose
CID 5289397
GlyTouCan:G94421YA
CID 494
[(2S,3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate
CID 440251
[(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)tetrahydrofuran-2-yl] phosphate
CID 52940236
({3,4-Dihydroxy-5-[(methylsulfanyl)methyl]oxolan-2-yl}oxy)phosphonic acid
CID 465
GlyTouCan:G71227UL
CID 46875298
5-(Methylsulfanyl)ribose 1-phosphate
CID 172407806

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate?
The IUPAC name of [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate (CID 52940237) is [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate is CSC[C@H]1OC(OP(=O)(O)O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate?
The InChIKey is JTFITTQBRJDSTL-JDJSBBGDSA-N. The full InChI is InChI=1S/C6H13O7PS/c1-15-2-3-4(7)5(8)6(12-3)13-14(9,10)11/h3-8H,2H2,1H3,(H2,9,10,11)/t3-,4-,5-,6?/m1/s1.
What are the key properties of [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate?
[(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate has a molecular weight of 260.20 g/mol, XLogP of -1.09, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-3,4-dihydroxy-5-(methylsulfanylmethyl)oxolan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 52940237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).