[(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate

C27H41N3O9P- — CID 140600125

About [(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate

[(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate (PubChem CID 140600125) has the molecular formula C27H41N3O9P- and a molecular weight of 582.61 g/mol. Its IUPAC name is [(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate.

Molecular Properties

• Compound Name: [(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate
• PubChem CID: 140600125
• Molecular Formula: C27H41N3O9P-
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.26
• IUPAC Name: [(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate
• SMILES: CCCCCCCCCCCC(=O)NCC#Cc1cn([C@@H]2O[C@]3(COC)COC2[C@@H]3OP(C)(=O)[O-])c(=O)[nH]c1=O
• InChI: InChI=1S/C27H42N3O9P/c1-4-5-6-7-8-9-10-11-12-15-21(31)28-16-13-14-20-17-30(26(33)29-24(20)32)25-22-23(39-40(3,34)35)27(38-25,18-36-2)19-37-22/h17,22-23,25H,4-12,15-16,18-19H2,1-3H3,(H,28,31)(H,34,35)(H,29,32,33)/p-1/t22?,23-,25+,27+/m0/s1
• InChIKey: MLXITSSBAKUVAS-NNTYPUFZSA-M
• XLogP: 1.81
• TPSA: 161.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate?

The IUPAC name of [(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate (CID 140600125) is [(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate.

What is the SMILES notation for [(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate?

The canonical SMILES for [(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate is CCCCCCCCCCCC(=O)NCC#Cc1cn([C@@H]2O[C@]3(COC)COC2[C@@H]3OP(C)(=O)[O-])c(=O)[nH]c1=O.

What is the InChIKey of [(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate?

The InChIKey is MLXITSSBAKUVAS-NNTYPUFZSA-M. The full InChI is InChI=1S/C27H42N3O9P/c1-4-5-6-7-8-9-10-11-12-15-21(31)28-16-13-14-20-17-30(26(33)29-24(20)32)25-22-23(39-40(3,34)35)27(38-25,18-36-2)19-37-22/h17,22-23,25H,4-12,15-16,18-19H2,1-3H3,(H,28,31)(H,34,35)(H,29,32,33)/p-1/t22?,23-,25+,27+/m0/s1.

What are the key properties of [(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate?

[(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate has a molecular weight of 582.61 g/mol, XLogP of 1.81, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate is sourced from PubChem (CID 140600125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).