(6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

C20H22ClN5O5S — CID 174038400

About (6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol

(6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 174038400) has the molecular formula C20H22ClN5O5S and a molecular weight of 479.95 g/mol. Its IUPAC name is (6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

• Compound Name: (6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
• PubChem CID: 174038400
• Molecular Formula: C20H22ClN5O5S
• Molecular Weight: 479.95 g/mol
• Exact Mass: 479.10
• IUPAC Name: (6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
• SMILES: CNC(O)c1ncc(Cl)cc1S[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(N=[N+]=[N-])C1O
• InChI: InChI=1S/C20H22ClN5O5S/c1-23-18(28)14-13(7-11(21)8-24-14)32-20-16(27)15(25-26-22)17-12(30-20)9-29-19(31-17)10-5-3-2-4-6-10/h2-8,12,15-20,23,27-28H,9H2,1H3/t12?,15?,16?,17-,18?,19?,20+/m0/s1
• InChIKey: NNJICFWCFHRWFX-XWPOGHGCSA-N
• XLogP: 2.92
• TPSA: 141.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.95
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?

The IUPAC name of (6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol (CID 174038400) is (6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol.

What is the SMILES notation for (6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?

The canonical SMILES for (6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is CNC(O)c1ncc(Cl)cc1S[C@H]1OC2COC(c3ccccc3)O[C@@H]2C(N=[N+]=[N-])C1O.

What is the InChIKey of (6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?

The InChIKey is NNJICFWCFHRWFX-XWPOGHGCSA-N. The full InChI is InChI=1S/C20H22ClN5O5S/c1-23-18(28)14-13(7-11(21)8-24-14)32-20-16(27)15(25-26-22)17-12(30-20)9-29-19(31-17)10-5-3-2-4-6-10/h2-8,12,15-20,23,27-28H,9H2,1H3/t12?,15?,16?,17-,18?,19?,20+/m0/s1.

What are the key properties of (6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol?

(6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 479.95 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8aR)-8-azido-6-[[5-chloro-2-[hydroxy(methylamino)methyl]-3-pyridinyl]sulfanyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 174038400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).