1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide

C35H55IN8O13PS2- — CID 159507170

About 1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide

1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide (PubChem CID 159507170) has the molecular formula C35H55IN8O13PS2- and a molecular weight of 1017.88 g/mol. Its IUPAC name is 1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide.

Molecular Properties

• Compound Name: 1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide
• PubChem CID: 159507170
• Molecular Formula: C35H55IN8O13PS2-
• Molecular Weight: 1017.88 g/mol
• Exact Mass: 1017.21
• IUPAC Name: 1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide
• SMILES: CC[C@]12CS(=O)(=O)N(C)[C@@H](C1O)[C@H](n1cc(C)c(=O)[nH]c1=O)O2.[C-]#[N+]CCOP(OC1[C@H]2[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@]1(CC)CS(=O)(=O)N2C)N(C(C)C)C(C)C.[I-]
• InChI: InChI=1S/C22H36N5O7PS.C13H19N3O6S.HI/c1-9-22-13-36(30,31)25(8)17(20(33-22)26-12-16(6)19(28)24-21(26)29)18(22)34-35(32-11-10-23-7)27(14(2)3)15(4)5;1-4-13-6-23(20,21)15(3)8(9(13)17)11(22-13)16-5-7(2)10(18)14-12(16)19;/h12,14-15,17-18,20H,9-11,13H2,1-6,8H3,(H,24,28,29);5,8-9,11,17H,4,6H2,1-3H3,(H,14,18,19);1H/p-1/t17-,18?,20+,22-,35?;8-,9?,11+,13-;/m00./s1
• InChIKey: NVVNIYOHORTKCH-JOMIYWOFSA-M
• XLogP: -2.64
• TPSA: 249.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.88
LogP ≤ 5	-2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide?

The IUPAC name of 1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide (CID 159507170) is 1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide.

What is the SMILES notation for 1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide?

The canonical SMILES for 1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide is CC[C@]12CS(=O)(=O)N(C)[C@@H](C1O)[C@H](n1cc(C)c(=O)[nH]c1=O)O2.[C-]#[N+]CCOP(OC1[C@H]2[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@]1(CC)CS(=O)(=O)N2C)N(C(C)C)C(C)C.[I-].

What is the InChIKey of 1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide?

The InChIKey is NVVNIYOHORTKCH-JOMIYWOFSA-M. The full InChI is InChI=1S/C22H36N5O7PS.C13H19N3O6S.HI/c1-9-22-13-36(30,31)25(8)17(20(33-22)26-12-16(6)19(28)24-21(26)29)18(22)34-35(32-11-10-23-7)27(14(2)3)15(4)5;1-4-13-6-23(20,21)15(3)8(9(13)17)11(22-13)16-5-7(2)10(18)14-12(16)19;/h12,14-15,17-18,20H,9-11,13H2,1-6,8H3,(H,24,28,29);5,8-9,11,17H,4,6H2,1-3H3,(H,14,18,19);1H/p-1/t17-,18?,20+,22-,35?;8-,9?,11+,13-;/m00./s1.

What are the key properties of 1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide?

1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide has a molecular weight of 1017.88 g/mol, XLogP of -2.64, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,5R,7R)-8-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-5-ethyl-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;1-[(1S,5R,7R)-5-ethyl-8-hydroxy-2-methyl-3,3-dioxo-6-oxa-3λ6-thia-2-azabicyclo[3.2.1]octan-7-yl]-5-methylpyrimidine-2,4-dione;iodide is sourced from PubChem (CID 159507170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).