[(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate

C31H45N5O17P2 — CID 164707344

About [(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate

[(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate (PubChem CID 164707344) has the molecular formula C31H45N5O17P2 and a molecular weight of 821.67 g/mol. Its IUPAC name is [(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: [(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate
• PubChem CID: 164707344
• Molecular Formula: C31H45N5O17P2
• Molecular Weight: 821.67 g/mol
• Exact Mass: 821.23
• IUPAC Name: [(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate
• SMILES: Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OC3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)OCCNC(=O)OC3CC/C=C\CCC3)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C31H45N5O17P2/c1-18-14-35(29(40)33-27(18)38)25-12-21(37)23(51-25)16-49-55(45,46)53-22-13-26(36-15-19(2)28(39)34-30(36)41)52-24(22)17-48-54(43,44)47-11-10-32-31(42)50-20-8-6-4-3-5-7-9-20/h3-4,14-15,20-26,37H,5-13,16-17H2,1-2H3,(H,32,42)(H,43,44)(H,45,46)(H,33,38,40)(H,34,39,41)/b4-3-/t20?,21?,22?,23-,24-,25-,26-/m1/s1
• InChIKey: JHKCRBFGLFLAMA-NVATWWSSSA-N
• XLogP: 0.89
• TPSA: 298.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.67
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate?

The IUPAC name of [(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate (CID 164707344) is [(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate.

What is the SMILES notation for [(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate?

The canonical SMILES for [(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate is Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OC3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)OCCNC(=O)OC3CC/C=C\CCC3)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate?

The InChIKey is JHKCRBFGLFLAMA-NVATWWSSSA-N. The full InChI is InChI=1S/C31H45N5O17P2/c1-18-14-35(29(40)33-27(18)38)25-12-21(37)23(51-25)16-49-55(45,46)53-22-13-26(36-15-19(2)28(39)34-30(36)41)52-24(22)17-48-54(43,44)47-11-10-32-31(42)50-20-8-6-4-3-5-7-9-20/h3-4,14-15,20-26,37H,5-13,16-17H2,1-2H3,(H,32,42)(H,43,44)(H,45,46)(H,33,38,40)(H,34,39,41)/b4-3-/t20?,21?,22?,23-,24-,25-,26-/m1/s1.

What are the key properties of [(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate?

[(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate has a molecular weight of 821.67 g/mol, XLogP of 0.89, 15 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-cyclooct-4-en-1-yl] N-[2-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethyl]carbamate is sourced from PubChem (CID 164707344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).