[(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate

C31H44FIN5O9P — CID 155569727

About [(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate

[(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate (PubChem CID 155569727) has the molecular formula C31H44FIN5O9P and a molecular weight of 807.59 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate
• PubChem CID: 155569727
• Molecular Formula: C31H44FIN5O9P
• Molecular Weight: 807.59 g/mol
• Exact Mass: 807.19
• IUPAC Name: [(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate
• SMILES: CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1OC(=O)CCCCCN=C(N)N)O2
• InChI: InChI=1S/C31H44FIN5O9P/c1-30(2,3)18-12-19(31(4,5)6)26-17(25(18)32)15-43-48(42,47-26)44-16-22-21(46-24(39)10-8-7-9-11-36-28(34)35)13-23(45-22)38-14-20(33)27(40)37-29(38)41/h12,14,21-23H,7-11,13,15-16H2,1-6H3,(H4,34,35,36)(H,37,40,41)/t21-,22+,23+,48?/m0/s1
• InChIKey: NCVVMNVUKWGRIB-PSMNRJNUSA-N
• XLogP: 4.64
• TPSA: 199.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate?

The IUPAC name of [(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate (CID 155569727) is [(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate.

What is the SMILES notation for [(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate?

The canonical SMILES for [(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate is CC(C)(C)c1cc(C(C)(C)C)c2c(c1F)COP(=O)(OC[C@H]1O[C@@H](n3cc(I)c(=O)[nH]c3=O)C[C@@H]1OC(=O)CCCCCN=C(N)N)O2.

What is the InChIKey of [(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate?

The InChIKey is NCVVMNVUKWGRIB-PSMNRJNUSA-N. The full InChI is InChI=1S/C31H44FIN5O9P/c1-30(2,3)18-12-19(31(4,5)6)26-17(25(18)32)15-43-48(42,47-26)44-16-22-21(46-24(39)10-8-7-9-11-36-28(34)35)13-23(45-22)38-14-20(33)27(40)37-29(38)41/h12,14,21-23H,7-11,13,15-16H2,1-6H3,(H4,34,35,36)(H,37,40,41)/t21-,22+,23+,48?/m0/s1.

What are the key properties of [(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate?

[(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate has a molecular weight of 807.59 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-2-[(6,8-ditert-butyl-5-fluoro-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxymethyl]-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 6-(diaminomethylideneamino)hexanoate is sourced from PubChem (CID 155569727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).