(5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol

C6H11NO10S — CID 141165710

IUPAC(5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol
SMILESN[C@]1(O)[C@@H](O)[C@@H](CO)OC2(O)OS(=O)(=O)O[C@@]21O
InChIInChI=1S/C6H11NO10S/c7-4(10)3(9)2(1-8)15-6(12)5(4,11)16-18(13,14)17-6/h2-3,8-12H,1,7H2/t2-,3+,4+,5-,6?/m1/s1
InChIKeyFZSVDWICDYHUFN-SVZMEOIVSA-N
MW289.22 g/mol
LogP-4.99
Rot. Bonds1

About (5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol

(5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol (PubChem CID 141165710) has the molecular formula C6H11NO10S and a molecular weight of 289.22 g/mol. Its IUPAC name is (5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol.

Molecular Properties

Compound Name(5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol
PubChem CID141165710
Molecular FormulaC6H11NO10S
Molecular Weight289.22 g/mol
Exact Mass289.01
IUPAC Name(5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol
SMILESN[C@]1(O)[C@@H](O)[C@@H](CO)OC2(O)OS(=O)(=O)O[C@@]21O
InChIInChI=1S/C6H11NO10S/c7-4(10)3(9)2(1-8)15-6(12)5(4,11)16-18(13,14)17-6/h2-3,8-12H,1,7H2/t2-,3+,4+,5-,6?/m1/s1
InChIKeyFZSVDWICDYHUFN-SVZMEOIVSA-N
XLogP-4.99
TPSA189.00 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500289.22
LogP ≤ 5-4.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol with MolForge

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

Launch Full Analysis

Related Compounds

(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbaldehyde
CID 56619210
1-[(2R,3R,4S,5S,6R)-3-amino-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140653624
(5S,6R,7R,7aR)-5-methyl-2,2-dioxo-6,7-dihydro-5H-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol
CID 140556041
4-[4-(2-hydroxyethyl)-2,2-dioxo-1,3,2-dioxathietan-4-yl]-2,2-dioxo-1,3,2-dioxathietan-4-ol
CID 140542573
(3R,4S,5S,6R)-2,2-diamino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 171922004
disodium;hydride;(3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbaldehyde
CID 174930244
(1R,2S,4R,6S,7R)-7-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-(hydroxymethyl)-9,9-dioxo-5,8,10-trioxa-9λ6-thia-3-selenatricyclo[5.3.0.02,4]decane-1,2-diol
CID 141430594
(3R,4S,5R)-2-amino-5-(hydroxymethyl)-2-methyloxolane-3,4-diol
CID 57244459
(2S,3R,4R,5R)-5-(hydroxymethyl)-2,3-dimethyloxolane-3,4-diol
CID 59796320
(3R,4R,5R)-5-(hydroxymethyl)-2,3-dimethyloxolane-3,4-diol
CID 58959143
(2R,3S,4S,4aR,6S,7R,8R,8aS)-2,6-bis(hydroxymethyl)-2,3,4,6,7,8-hexahydropyrano[3,2-b]pyran-3,4,4a,7,8,8a-hexol
CID 11529514
(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 46936467

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol?
The IUPAC name of (5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol (CID 141165710) is (5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol.
What is the SMILES notation for (5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol?
The canonical SMILES for (5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol is N[C@]1(O)[C@@H](O)[C@@H](CO)OC2(O)OS(=O)(=O)O[C@@]21O.
What is the InChIKey of (5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol?
The InChIKey is FZSVDWICDYHUFN-SVZMEOIVSA-N. The full InChI is InChI=1S/C6H11NO10S/c7-4(10)3(9)2(1-8)15-6(12)5(4,11)16-18(13,14)17-6/h2-3,8-12H,1,7H2/t2-,3+,4+,5-,6?/m1/s1.
What are the key properties of (5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol?
(5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol has a molecular weight of 289.22 g/mol, XLogP of -4.99, 1 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S,7aR)-7-amino-5-(hydroxymethyl)-2,2-dioxo-5,6-dihydro-[1,3,2]dioxathiolo[4,5-b]pyran-3a,6,7,7a-tetrol is sourced from PubChem (CID 141165710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).