9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one

C12H14N8O7PS- — CID 162469668

About 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one

9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one (PubChem CID 162469668) has the molecular formula C12H14N8O7PS- and a molecular weight of 445.33 g/mol. Its IUPAC name is 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one.

Molecular Properties

• Compound Name: 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one
• PubChem CID: 162469668
• Molecular Formula: C12H14N8O7PS-
• Molecular Weight: 445.33 g/mol
• Exact Mass: 445.04
• IUPAC Name: 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one
• SMILES: [N-]=[N+]=NCCSc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1OC2COP(=O)([O-])O[C@H]2C1O
• InChI: InChI=1S/C12H15N8O7PS/c13-11-17-8-5(9(22)18-11)16-12(29-2-1-15-19-14)20(8)10-6(21)7-4(26-10)3-25-28(23,24)27-7/h4,6-7,10,21H,1-3H2,(H,23,24)(H3,13,17,18,22)/p-1/t4?,6?,7-,10-/m1/s1
• InChIKey: LKDRBHBNKLZNCC-ASZQYJTCSA-M
• XLogP: -0.75
• TPSA: 226.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.33
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one?

The IUPAC name of 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one (CID 162469668) is 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one.

What is the SMILES notation for 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one?

The canonical SMILES for 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one is [N-]=[N+]=NCCSc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1OC2COP(=O)([O-])O[C@H]2C1O.

What is the InChIKey of 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one?

The InChIKey is LKDRBHBNKLZNCC-ASZQYJTCSA-M. The full InChI is InChI=1S/C12H15N8O7PS/c13-11-17-8-5(9(22)18-11)16-12(29-2-1-15-19-14)20(8)10-6(21)7-4(26-10)3-25-28(23,24)27-7/h4,6-7,10,21H,1-3H2,(H,23,24)(H3,13,17,18,22)/p-1/t4?,6?,7-,10-/m1/s1.

What are the key properties of 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one?

9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one has a molecular weight of 445.33 g/mol, XLogP of -0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one is sourced from PubChem (CID 162469668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).