(4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

C18H20N5O6PS — CID 90677673

About (4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

(4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (PubChem CID 90677673) has the molecular formula C18H20N5O6PS and a molecular weight of 465.43 g/mol. Its IUPAC name is (4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

Molecular Properties

• Compound Name: (4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• PubChem CID: 90677673
• Molecular Formula: C18H20N5O6PS
• Molecular Weight: 465.43 g/mol
• Exact Mass: 465.09
• IUPAC Name: (4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
• SMILES: [H]/N=c1/c2nc(SCc3ccccc3)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1C
• InChI: InChI=1S/C18H20N5O6PS/c1-22-9-20-16-12(15(22)19)21-18(31-8-10-5-3-2-4-6-10)23(16)17-13(24)14-11(28-17)7-27-30(25,26)29-14/h2-6,9,11,13-14,17,19,24H,7-8H2,1H3,(H,25,26)/b19-15-/t11-,13-,14-,17-/m1/s1
• InChIKey: LPOPWQCOBWJHBR-XYPFECMSSA-N
• XLogP: 1.32
• TPSA: 144.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.43
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The IUPAC name of (4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol (CID 90677673) is (4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol.

What is the SMILES notation for (4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The canonical SMILES for (4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is [H]/N=c1/c2nc(SCc3ccccc3)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2ncn1C.

What is the InChIKey of (4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

The InChIKey is LPOPWQCOBWJHBR-XYPFECMSSA-N. The full InChI is InChI=1S/C18H20N5O6PS/c1-22-9-20-16-12(15(22)19)21-18(31-8-10-5-3-2-4-6-10)23(16)17-13(24)14-11(28-17)7-27-30(25,26)29-14/h2-6,9,11,13-14,17,19,24H,7-8H2,1H3,(H,25,26)/b19-15-/t11-,13-,14-,17-/m1/s1.

What are the key properties of (4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol?

(4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol has a molecular weight of 465.43 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6R,7R,7aS)-6-(8-benzylsulfanyl-6-imino-1-methylpurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol is sourced from PubChem (CID 90677673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).