[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate

C36H58N5O13P — CID 167702595

About [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate (PubChem CID 167702595) has the molecular formula C36H58N5O13P and a molecular weight of 800.86 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate
• PubChem CID: 167702595
• Molecular Formula: C36H58N5O13P
• Molecular Weight: 800.86 g/mol
• Exact Mass: 800.38
• IUPAC Name: [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate
• SMILES: [2H]C[C@]1(COP(OCCC#N)N(C(C)C)C(C)C)CN(CCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2C)C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
• InChI: InChI=1S/C36H58N5O13P/c1-22(2)41(23(3)4)55(49-16-11-13-37)50-21-36(10)20-39(18-30(54-36)40-17-24(5)33(45)38-35(40)46)14-12-15-47-34-25(6)31(51-27(8)43)32(52-28(9)44)29(53-34)19-48-26(7)42/h17,22-23,25,29-32,34H,11-12,14-16,18-21H2,1-10H3,(H,38,45,46)/t25-,29-,30-,31-,32+,34-,36-,55?/m1/s1/i10D
• InChIKey: RAXLPLVEKDJARA-RVVCBGPVSA-N
• XLogP: 2.92
• TPSA: 210.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.86
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate (CID 167702595) is [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate is [2H]C[C@]1(COP(OCCC#N)N(C(C)C)C(C)C)CN(CCCO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2C)C[C@H](n2cc(C)c(=O)[nH]c2=O)O1.

What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate?

The InChIKey is RAXLPLVEKDJARA-RVVCBGPVSA-N. The full InChI is InChI=1S/C36H58N5O13P/c1-22(2)41(23(3)4)55(49-16-11-13-37)50-21-36(10)20-39(18-30(54-36)40-17-24(5)33(45)38-35(40)46)14-12-15-47-34-25(6)31(51-27(8)43)32(52-28(9)44)29(53-34)19-48-26(7)42/h17,22-23,25,29-32,34H,11-12,14-16,18-21H2,1-10H3,(H,38,45,46)/t25-,29-,30-,31-,32+,34-,36-,55?/m1/s1/i10D.

What are the key properties of [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate?

[(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate has a molecular weight of 800.86 g/mol, XLogP of 2.92, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-3,4-diacetyloxy-6-[3-[(2R,6R)-2-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-2-(deuteriomethyl)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)morpholin-4-yl]propoxy]-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 167702595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).