[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium

C12H26NO11S+ — CID 101432900

IUPAC[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium
SMILES[NH3+]C1(C[C@@H](O)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H](O)CO)C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H25NO11S/c13-12(1-6(16)9(19)5(12)3-14)2-7(17)11(24-25(21,22)23)10(20)8(18)4-15/h5-11,14-20H,1-4,13H2,(H,21,22,23)/p+1/t5-,6-,7-,8+,9-,10-,11+,12?/m1/s1
InChIKeyVMANQLPHDYTSTK-BYYSVEBTSA-O
MW392.40 g/mol
LogP-5.65
Rot. Bonds9

About [(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium

[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium (PubChem CID 101432900) has the molecular formula C12H26NO11S+ and a molecular weight of 392.40 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium
PubChem CID101432900
Molecular FormulaC12H26NO11S+
Molecular Weight392.40 g/mol
Exact Mass392.12
IUPAC Name[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium
SMILES[NH3+]C1(C[C@@H](O)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H](O)CO)C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H25NO11S/c13-12(1-6(16)9(19)5(12)3-14)2-7(17)11(24-25(21,22)23)10(20)8(18)4-15/h5-11,14-20H,1-4,13H2,(H,21,22,23)/p+1/t5-,6-,7-,8+,9-,10-,11+,12?/m1/s1
InChIKeyVMANQLPHDYTSTK-BYYSVEBTSA-O
XLogP-5.65
TPSA232.85 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 5-5.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5S,6S)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-sulfaniumylcyclopentyl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate
CID 177469576
[(2R,3S,4R,5R)-1-[(2S,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)selenolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] hydrogen sulfate
CID 11711877
[(2S,3R,4R,5R)-1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)cyclopentyl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate
CID 58747851
[(2R,3R,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate
CID 16730119
[(2S,3S,4S,5S,6R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6,7-pentahydroxyheptan-3-yl] sulfate
CID 24853514
[(2S,3R)-4-[(1R,2S,3S,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxycyclopentyl]-1,3-dihydroxybutan-2-yl] hydrogen sulfate
CID 58747765
[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate
CID 22826301
[(2S,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5,6-trihydroxy-2-methoxyhexan-3-yl] sulfate
CID 140586889
[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl] hydrogen sulfate
CID 87496728
[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87521956
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87142592
[(2S,3R)-1-[(2S,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxypentan-3-yl] hydrogen sulfate
CID 59911479

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium?
The IUPAC name of [(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium (CID 101432900) is [(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium.
What is the SMILES notation for [(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium?
The canonical SMILES for [(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium is [NH3+]C1(C[C@@H](O)[C@H](OS(=O)(=O)O)[C@H](O)[C@@H](O)CO)C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of [(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium?
The InChIKey is VMANQLPHDYTSTK-BYYSVEBTSA-O. The full InChI is InChI=1S/C12H25NO11S/c13-12(1-6(16)9(19)5(12)3-14)2-7(17)11(24-25(21,22)23)10(20)8(18)4-15/h5-11,14-20H,1-4,13H2,(H,21,22,23)/p+1/t5-,6-,7-,8+,9-,10-,11+,12?/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium?
[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium has a molecular weight of 392.40 g/mol, XLogP of -5.65, 9 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-1-[(2R,3S,4R,5S)-2,4,5,6-tetrahydroxy-3-sulfooxyhexyl]cyclopentyl]azanium is sourced from PubChem (CID 101432900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).