[(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C37H41N2O13P — CID 139581828

About [(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 139581828) has the molecular formula C37H41N2O13P and a molecular weight of 752.71 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
• PubChem CID: 139581828
• Molecular Formula: C37H41N2O13P
• Molecular Weight: 752.71 g/mol
• Exact Mass: 752.23
• IUPAC Name: [(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
• SMILES: COc1ccc(C(O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2C(OP(=O)(O)O)C(=O)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H41N2O13P/c1-22(40)49-32-30(29(31(52-53(44,45)46)33(42)36(2,3)4)50-34(32)39-21-20-28(41)38-35(39)43)51-37(23-10-8-7-9-11-23,24-12-16-26(47-5)17-13-24)25-14-18-27(48-6)19-15-25/h7-21,29-32,34H,1-6H3,(H,38,41,43)(H2,44,45,46)/t29-,30+,31?,32+,34+/m0/s1
• InChIKey: XVUYXEKYWZEOPR-UNWLUKOMSA-N
• XLogP: 3.85
• TPSA: 201.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.71
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The IUPAC name of [(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 139581828) is [(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is COc1ccc(C(O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2C(OP(=O)(O)O)C(=O)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

The InChIKey is XVUYXEKYWZEOPR-UNWLUKOMSA-N. The full InChI is InChI=1S/C37H41N2O13P/c1-22(40)49-32-30(29(31(52-53(44,45)46)33(42)36(2,3)4)50-34(32)39-21-20-28(41)38-35(39)43)51-37(23-10-8-7-9-11-23,24-12-16-26(47-5)17-13-24)25-14-18-27(48-6)19-15-25/h7-21,29-32,34H,1-6H3,(H,38,41,43)(H2,44,45,46)/t29-,30+,31?,32+,34+/m0/s1.

What are the key properties of [(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?

[(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 752.71 g/mol, XLogP of 3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(3,3-dimethyl-2-oxo-1-phosphonooxybutyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 139581828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).