[(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate

C23H40N3O16P3S2 — CID 149144235

About [(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate

[(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate (PubChem CID 149144235) has the molecular formula C23H40N3O16P3S2 and a molecular weight of 771.63 g/mol. Its IUPAC name is [(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate.

Molecular Properties

• Compound Name: [(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate
• PubChem CID: 149144235
• Molecular Formula: C23H40N3O16P3S2
• Molecular Weight: 771.63 g/mol
• Exact Mass: 771.11
• IUPAC Name: [(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate
• SMILES: Cc1cn([C@H]2CC(OCSS(C)(C)CNC(=O)OC3CC/C=C\CCC3)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H40N3O16P3S2/c1-16-12-26(22(28)25-21(16)27)20-11-18(19(40-20)13-38-44(33,34)42-45(35,36)41-43(30,31)32)37-15-46-47(2,3)14-24-23(29)39-17-9-7-5-4-6-8-10-17/h4-5,12,17-20H,6-11,13-15H2,1-3H3,(H,24,29)(H,33,34)(H,35,36)(H,25,27,28)(H2,30,31,32)/b5-4-/t17?,18?,19-,20-/m1/s1
• InChIKey: RJNOIUJSWOCJKK-FGNOICKBSA-N
• XLogP: 3.10
• TPSA: 271.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.63
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate?

The IUPAC name of [(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate (CID 149144235) is [(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate.

What is the SMILES notation for [(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate?

The canonical SMILES for [(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate is Cc1cn([C@H]2CC(OCSS(C)(C)CNC(=O)OC3CC/C=C\CCC3)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate?

The InChIKey is RJNOIUJSWOCJKK-FGNOICKBSA-N. The full InChI is InChI=1S/C23H40N3O16P3S2/c1-16-12-26(22(28)25-21(16)27)20-11-18(19(40-20)13-38-44(33,34)42-45(35,36)41-43(30,31)32)37-15-46-47(2,3)14-24-23(29)39-17-9-7-5-4-6-8-10-17/h4-5,12,17-20H,6-11,13-15H2,1-3H3,(H,24,29)(H,33,34)(H,35,36)(H,25,27,28)(H2,30,31,32)/b5-4-/t17?,18?,19-,20-/m1/s1.

What are the key properties of [(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate?

[(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate has a molecular weight of 771.63 g/mol, XLogP of 3.10, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E)-cyclooct-4-en-1-yl] N-[[[(2R,5R)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxymethylsulfanyl-dimethyl-λ4-sulfanyl]methyl]carbamate is sourced from PubChem (CID 149144235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).