2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite

C37H61IN5O16P — CID 163254620

About 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite

2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite (PubChem CID 163254620) has the molecular formula C37H61IN5O16P and a molecular weight of 989.79 g/mol. Its IUPAC name is 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite.

Molecular Properties

• Compound Name: 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite
• PubChem CID: 163254620
• Molecular Formula: C37H61IN5O16P
• Molecular Weight: 989.79 g/mol
• Exact Mass: 989.29
• IUPAC Name: 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite
• SMILES: CC(=O)OCC1OC(OCCOCC=O)CC(OC(C)=O)C1OC(C)=O.CC(C)N(C(C)C)P(O)OCCC#N.Cc1cn(C2CN(C)C[C@@](C)(COI)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C16H24O10.C12H18IN3O4.C9H19N2O2P/c1-10(18)23-9-14-16(25-12(3)20)13(24-11(2)19)8-15(26-14)22-7-6-21-5-4-17;1-8-4-16(11(18)14-10(8)17)9-5-15(3)6-12(2,20-9)7-19-13;1-8(2)11(9(3)4)14(12)13-7-5-6-10/h4,13-16H,5-9H2,1-3H3;4,9H,5-7H2,1-3H3,(H,14,17,18);8-9,12H,5,7H2,1-4H3/t;9?,12-;/m.0./s1
• InChIKey: PKODARHWCJGLHF-PMWDGOQPSA-N
• XLogP: 2.45
• TPSA: 256.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.79
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite?

The IUPAC name of 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite (CID 163254620) is 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite.

What is the SMILES notation for 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite?

The canonical SMILES for 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite is CC(=O)OCC1OC(OCCOCC=O)CC(OC(C)=O)C1OC(C)=O.CC(C)N(C(C)C)P(O)OCCC#N.Cc1cn(C2CN(C)C[C@@](C)(COI)O2)c(=O)[nH]c1=O.

What is the InChIKey of 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite?

The InChIKey is PKODARHWCJGLHF-PMWDGOQPSA-N. The full InChI is InChI=1S/C16H24O10.C12H18IN3O4.C9H19N2O2P/c1-10(18)23-9-14-16(25-12(3)20)13(24-11(2)19)8-15(26-14)22-7-6-21-5-4-17;1-8-4-16(11(18)14-10(8)17)9-5-15(3)6-12(2,20-9)7-19-13;1-8(2)11(9(3)4)14(12)13-7-5-6-10/h4,13-16H,5-9H2,1-3H3;4,9H,5-7H2,1-3H3,(H,14,17,18);8-9,12H,5,7H2,1-4H3/t;9?,12-;/m.0./s1.

What are the key properties of 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite?

2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite has a molecular weight of 989.79 g/mol, XLogP of 2.45, 19 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethoxy-N,N-di(propan-2-yl)phosphonamidous acid;[3,4-diacetyloxy-6-[2-(2-oxoethoxy)ethoxy]oxan-2-yl]methyl acetate;[(2S)-2,4-dimethyl-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl]methyl hypoiodite is sourced from PubChem (CID 163254620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).