9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine

C17H27N5O6PS+ — CID 58637982

About 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine

9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine (PubChem CID 58637982) has the molecular formula C17H27N5O6PS+ and a molecular weight of 460.47 g/mol. Its IUPAC name is 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine.

Molecular Properties

• Compound Name: 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine
• PubChem CID: 58637982
• Molecular Formula: C17H27N5O6PS+
• Molecular Weight: 460.47 g/mol
• Exact Mass: 460.14
• IUPAC Name: 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine
• SMILES: CCCCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H]2CO[P+](O)(O)O[C@@H]2C1OC
• InChI: InChI=1S/C17H27N5O6PS/c1-3-4-5-6-7-30-17-21-11-14(18)19-9-20-15(11)22(17)16-13(25-2)12-10(27-16)8-26-29(23,24)28-12/h9-10,12-13,16,23-24H,3-8H2,1-2H3,(H2,18,19,20)/q+1/t10-,12-,13?,16+/m0/s1
• InChIKey: BFXGQHOSIFZMRR-GWVPEMGJSA-N
• XLogP: 2.07
• TPSA: 147.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.47
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine?

The IUPAC name of 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine (CID 58637982) is 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine.

What is the SMILES notation for 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine?

The canonical SMILES for 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine is CCCCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H]2CO[P+](O)(O)O[C@@H]2C1OC.

What is the InChIKey of 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine?

The InChIKey is BFXGQHOSIFZMRR-GWVPEMGJSA-N. The full InChI is InChI=1S/C17H27N5O6PS/c1-3-4-5-6-7-30-17-21-11-14(18)19-9-20-15(11)22(17)16-13(25-2)12-10(27-16)8-26-29(23,24)28-12/h9-10,12-13,16,23-24H,3-8H2,1-2H3,(H2,18,19,20)/q+1/t10-,12-,13?,16+/m0/s1.

What are the key properties of 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine?

9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine has a molecular weight of 460.47 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(4aS,6R,7aS)-2,2-dihydroxy-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-8-hexylsulfanylpurin-6-amine is sourced from PubChem (CID 58637982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).