2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide

C10H18N2O11S3 — CID 91141334

IUPAC2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide
SMILESNS(=O)(=O)C1CSC2=C(C(NC(O)(O)C(O)(O)O)CC(O)S2(=O)=O)C1O
InChIInChI=1S/C10H18N2O11S3/c11-26(22,23)4-2-24-8-6(7(4)14)3(1-5(13)25(8,20)21)12-9(15,16)10(17,18)19/h3-5,7,12-19H,1-2H2,(H2,11,22,23)
InChIKeyDWRKFIMEPIDWAE-UHFFFAOYSA-N
MW438.46 g/mol
LogP-5.67
Rot. Bonds4

About 2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide

2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide (PubChem CID 91141334) has the molecular formula C10H18N2O11S3 and a molecular weight of 438.46 g/mol. Its IUPAC name is 2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide.

Molecular Properties

Compound Name2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide
PubChem CID91141334
Molecular FormulaC10H18N2O11S3
Molecular Weight438.46 g/mol
Exact Mass438.01
IUPAC Name2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide
SMILESNS(=O)(=O)C1CSC2=C(C(NC(O)(O)C(O)(O)O)CC(O)S2(=O)=O)C1O
InChIInChI=1S/C10H18N2O11S3/c11-26(22,23)4-2-24-8-6(7(4)14)3(1-5(13)25(8,20)21)12-9(15,16)10(17,18)19/h3-5,7,12-19H,1-2H2,(H2,11,22,23)
InChIKeyDWRKFIMEPIDWAE-UHFFFAOYSA-N
XLogP-5.67
TPSA247.94 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500438.46
LogP ≤ 5-5.67
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide with MolForge

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Related Compounds

2-[3,3-Dihydroxy-6-methylsulfanyl-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,4-dihydrothiopyran-5-yl]-2-hydroxyethanesulfonamide
CID 91114441

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide?
The IUPAC name of 2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide (CID 91141334) is 2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide.
What is the SMILES notation for 2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide?
The canonical SMILES for 2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide is NS(=O)(=O)C1CSC2=C(C(NC(O)(O)C(O)(O)O)CC(O)S2(=O)=O)C1O.
What is the InChIKey of 2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide?
The InChIKey is DWRKFIMEPIDWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O11S3/c11-26(22,23)4-2-24-8-6(7(4)14)3(1-5(13)25(8,20)21)12-9(15,16)10(17,18)19/h3-5,7,12-19H,1-2H2,(H2,11,22,23).
What are the key properties of 2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide?
2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide has a molecular weight of 438.46 g/mol, XLogP of -5.67, 4 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-1,1-dioxo-4-(1,1,2,2,2-pentahydroxyethylamino)-2,3,4,5,6,7-hexahydrothiopyrano[2,3-b]thiopyran-6-sulfonamide is sourced from PubChem (CID 91141334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).