2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate

C40H64N4O13P2 — CID 160892174

About 2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate

2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate (PubChem CID 160892174) has the molecular formula C40H64N4O13P2 and a molecular weight of 870.91 g/mol. Its IUPAC name is 2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate.

Molecular Properties

• Compound Name: 2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate
• PubChem CID: 160892174
• Molecular Formula: C40H64N4O13P2
• Molecular Weight: 870.91 g/mol
• Exact Mass: 870.39
• IUPAC Name: 2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate
• SMILES: [C-]#[N+]CCOP(O[C@H]1[C@@H](OCCOC)[C@H](n2cc(C)c(=O)n(COCc3ccccc3)c2=O)O[C@@H]1[C@@H](CP(C)(=O)OCC)OC(CC)COC(C)=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C40H64N4O13P2/c1-12-33(25-52-31(8)45)55-34(26-59(11,48)54-13-2)35-36(57-58(53-20-19-41-9)44(28(3)4)29(5)6)37(51-22-21-49-10)39(56-35)42-23-30(7)38(46)43(40(42)47)27-50-24-32-17-15-14-16-18-32/h14-18,23,28-29,33-37,39H,12-13,19-22,24-27H2,1-8,10-11H3/t33?,34-,35-,36-,37-,39-,58?,59?/m1/s1
• InChIKey: OKWHPXMSQKBWMR-KGQXOCOGSA-N
• XLogP: 5.76
• TPSA: 168.81 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.91
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate?

The IUPAC name of 2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate (CID 160892174) is 2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate.

What is the SMILES notation for 2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate?

The canonical SMILES for 2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate is [C-]#[N+]CCOP(O[C@H]1[C@@H](OCCOC)[C@H](n2cc(C)c(=O)n(COCc3ccccc3)c2=O)O[C@@H]1[C@@H](CP(C)(=O)OCC)OC(CC)COC(C)=O)N(C(C)C)C(C)C.

What is the InChIKey of 2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate?

The InChIKey is OKWHPXMSQKBWMR-KGQXOCOGSA-N. The full InChI is InChI=1S/C40H64N4O13P2/c1-12-33(25-52-31(8)45)55-34(26-59(11,48)54-13-2)35-36(57-58(53-20-19-41-9)44(28(3)4)29(5)6)37(51-22-21-49-10)39(56-35)42-23-30(7)38(46)43(40(42)47)27-50-24-32-17-15-14-16-18-32/h14-18,23,28-29,33-37,39H,12-13,19-22,24-27H2,1-8,10-11H3/t33?,34-,35-,36-,37-,39-,58?,59?/m1/s1.

What are the key properties of 2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate?

2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate has a molecular weight of 870.91 g/mol, XLogP of 5.76, 27 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[(2R,3R,4R,5R)-3-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-4-(2-methoxyethoxy)-5-[5-methyl-2,4-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]-2-[ethoxy(methyl)phosphoryl]ethoxy]butyl acetate is sourced from PubChem (CID 160892174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).