(1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol

C33H53N11O15 — CID 125115691

About (1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol

(1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol (PubChem CID 125115691) has the molecular formula C33H53N11O15 and a molecular weight of 843.85 g/mol. Its IUPAC name is (1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol.

Molecular Properties

• Compound Name: (1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol
• PubChem CID: 125115691
• Molecular Formula: C33H53N11O15
• Molecular Weight: 843.85 g/mol
• Exact Mass: 843.37
• IUPAC Name: (1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol
• SMILES: CC1(C)O[C@H]2O[C@H]([C@H](O)CN[C@@H]3C[C@H](N(C[C@@H](O)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4N=[N+]=[N-])C[C@H](O)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4N=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3O)[C@H](N=[N+]=[N-])[C@H]2O1
• InChI: InChI=1S/C33H53N11O15/c1-31(2)54-25-16(38-41-34)22(51-28(25)57-31)13(45)8-37-11-7-12(20(49)21(50)19(11)48)44(9-14(46)23-17(39-42-35)26-29(52-23)58-32(3,4)55-26)10-15(47)24-18(40-43-36)27-30(53-24)59-33(5,6)56-27/h11-30,37,45-50H,7-10H2,1-6H3/t11-,12+,13-,14-,15+,16+,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1
• InChIKey: KWVGNRBFHSMMTH-YJFHKTMGSA-N
• XLogP: -1.15
• TPSA: 366.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.85
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol?

The IUPAC name of (1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol (CID 125115691) is (1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol.

What is the SMILES notation for (1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol?

The canonical SMILES for (1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol is CC1(C)O[C@H]2O[C@H]([C@H](O)CN[C@@H]3C[C@H](N(C[C@@H](O)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4N=[N+]=[N-])C[C@H](O)[C@H]4O[C@@H]5OC(C)(C)O[C@@H]5[C@H]4N=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]3O)[C@H](N=[N+]=[N-])[C@H]2O1.

What is the InChIKey of (1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol?

The InChIKey is KWVGNRBFHSMMTH-YJFHKTMGSA-N. The full InChI is InChI=1S/C33H53N11O15/c1-31(2)54-25-16(38-41-34)22(51-28(25)57-31)13(45)8-37-11-7-12(20(49)21(50)19(11)48)44(9-14(46)23-17(39-42-35)26-29(52-23)58-32(3,4)55-26)10-15(47)24-18(40-43-36)27-30(53-24)59-33(5,6)56-27/h11-30,37,45-50H,7-10H2,1-6H3/t11-,12+,13-,14-,15+,16+,17+,18+,19+,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1.

What are the key properties of (1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol?

(1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol has a molecular weight of 843.85 g/mol, XLogP of -1.15, 14 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,4S,6R)-4-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-[(2S)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]-6-[[(2R)-2-[(3aR,5S,6S,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]amino]cyclohexane-1,2,3-triol is sourced from PubChem (CID 125115691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).