(2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid

C9H13N3O6 — CID 101411138

IUPAC(2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid
SMILES[N-]=[N+]=N[C@H]1CO[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@@H]2C1
InChIInChI=1S/C9H13N3O6/c10-12-11-3-1-4-7(17-2-3)5(13)6(14)8(18-4)9(15)16/h3-8,13-14H,1-2H2,(H,15,16)/t3-,4-,5+,6+,7+,8+/m1/s1
InChIKeyBIYXUMJSWWAEAR-LVTNRUAJSA-N
MW259.22 g/mol
LogP-0.97
Rot. Bonds2

About (2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid

(2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid (PubChem CID 101411138) has the molecular formula C9H13N3O6 and a molecular weight of 259.22 g/mol. Its IUPAC name is (2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid
PubChem CID101411138
Molecular FormulaC9H13N3O6
Molecular Weight259.22 g/mol
Exact Mass259.08
IUPAC Name(2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid
SMILES[N-]=[N+]=N[C@H]1CO[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@@H]2C1
InChIInChI=1S/C9H13N3O6/c10-12-11-3-1-4-7(17-2-3)5(13)6(14)8(18-4)9(15)16/h3-8,13-14H,1-2H2,(H,15,16)/t3-,4-,5+,6+,7+,8+/m1/s1
InChIKeyBIYXUMJSWWAEAR-LVTNRUAJSA-N
XLogP-0.97
TPSA144.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid with MolForge

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Related Compounds

(2S,3R,4R,5R)-5-azido-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 71313570
(2S,4aR,6R,7R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 138516573
(2S,4aR,7R,8R,8aR)-8-azido-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 156682889
(2S,3S,4R)-3-azido-4,5-dihydroxyoxolane-2-carboxylic acid
CID 90744967
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
(2R,3S)-5-azido-2-(hydroxymethyl)oxan-3-ol
CID 167005677
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
(2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 100924413
(2S,3R,4R)-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 59876873
(4R,6R)-3,4,6-trihydroxyoxane-2-carboxylic acid
CID 118088118

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid (CID 101411138) is (2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid is [N-]=[N+]=N[C@H]1CO[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(=O)O)O[C@@H]2C1.
What is the InChIKey of (2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid?
The InChIKey is BIYXUMJSWWAEAR-LVTNRUAJSA-N. The full InChI is InChI=1S/C9H13N3O6/c10-12-11-3-1-4-7(17-2-3)5(13)6(14)8(18-4)9(15)16/h3-8,13-14H,1-2H2,(H,15,16)/t3-,4-,5+,6+,7+,8+/m1/s1.
What are the key properties of (2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid?
(2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid has a molecular weight of 259.22 g/mol, XLogP of -0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,4aR,7R,8aR)-7-azido-3,4-dihydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-carboxylic acid is sourced from PubChem (CID 101411138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).