4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide

C45H57BrN12O14P2S — CID 139523242

About 4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide

4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide (PubChem CID 139523242) has the molecular formula C45H57BrN12O14P2S and a molecular weight of 1163.94 g/mol. Its IUPAC name is 4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide.

Molecular Properties

• Compound Name: 4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide
• PubChem CID: 139523242
• Molecular Formula: C45H57BrN12O14P2S
• Molecular Weight: 1163.94 g/mol
• Exact Mass: 1162.25
• IUPAC Name: 4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide
• SMILES: CC(C)(CNC(=O)CCCn1c(N)nc2c(nc(Br)n2C2OC3COP(O)OC3C2O)c1=O)COC(C)(C)CCCNC(=O)CSc1nc2c(=O)n3cc(-c4ccccc4)[nH]c3nc2n1C1OC2COPOC2C1O
• InChI: InChI=1S/C45H57BrN12O14P2S/c1-44(2,20-49-26(59)12-8-15-55-36(63)28-34(53-41(55)47)57(40(46)51-28)38-31(62)33-25(70-38)18-68-74(65)72-33)21-66-45(3,4)13-9-14-48-27(60)19-75-43-52-29-35(58(43)39-30(61)32-24(69-39)17-67-73-71-32)54-42-50-23(16-56(42)37(29)64)22-10-6-5-7-11-22/h5-7,10-11,16,24-25,30-33,38-39,61-62,65,73H,8-9,12-15,17-21H2,1-4H3,(H2,47,53)(H,48,60)(H,49,59)(H,50,54)
• InChIKey: SINHGCSVMRJIIK-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 330.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.94
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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 4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide?

The IUPAC name of 4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide (CID 139523242) is 4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide.

What is the SMILES notation for 4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide?

The canonical SMILES for 4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide is CC(C)(CNC(=O)CCCn1c(N)nc2c(nc(Br)n2C2OC3COP(O)OC3C2O)c1=O)COC(C)(C)CCCNC(=O)CSc1nc2c(=O)n3cc(-c4ccccc4)[nH]c3nc2n1C1OC2COPOC2C1O.

What is the InChIKey of 4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide?

The InChIKey is SINHGCSVMRJIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57BrN12O14P2S/c1-44(2,20-49-26(59)12-8-15-55-36(63)28-34(53-41(55)47)57(40(46)51-28)38-31(62)33-25(70-38)18-68-74(65)72-33)21-66-45(3,4)13-9-14-48-27(60)19-75-43-52-29-35(58(43)39-30(61)32-24(69-39)17-67-73-71-32)54-42-50-23(16-56(42)37(29)64)22-10-6-5-7-11-22/h5-7,10-11,16,24-25,30-33,38-39,61-62,65,73H,8-9,12-15,17-21H2,1-4H3,(H2,47,53)(H,48,60)(H,49,59)(H,50,54).

What are the key properties of 4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide?

4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide has a molecular weight of 1163.94 g/mol, XLogP of 2.77, 19 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-amino-8-bromo-9-(2,7-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-6-oxopurin-1-yl]-N-[3-[5-[[2-[[3-(7-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl)-9-oxo-6-phenyl-5H-imidazo[1,2-a]purin-2-yl]sulfanyl]acetyl]amino]-2-methylpentan-2-yl]oxy-2,2-dimethylpropyl]butanamide is sourced from PubChem (CID 139523242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).