N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide

C50H79N3O14SeSi3 — CID 15102610

About N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide

N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide (PubChem CID 15102610) has the molecular formula C50H79N3O14SeSi3 and a molecular weight of 1109.41 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide
• PubChem CID: 15102610
• Molecular Formula: C50H79N3O14SeSi3
• Molecular Weight: 1109.41 g/mol
• Exact Mass: 1109.40
• IUPAC Name: N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide
• SMILES: C=C1O[C@H](OC)[C@H](NC(C)=O)[C@@H](OCOCCOC)[C@H]1O[Si](C)(C)OC([Se]c1ccccc1)[C@H]1O[C@@H](n2ccc(=O)n(Cc3ccc(OC)cc3)c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C50H79N3O14SeSi3/c1-33-40(41(61-32-60-30-29-57-9)39(51-34(2)54)46(59-11)62-33)66-71(16,17)67-47(68-37-21-19-18-20-22-37)44-42(64-69(12,13)49(3,4)5)43(65-70(14,15)50(6,7)8)45(63-44)52-28-27-38(55)53(48(52)56)31-35-23-25-36(58-10)26-24-35/h18-28,39-47H,1,29-32H2,2-17H3,(H,51,54)/t39-,40+,41-,42+,43-,44+,45-,46+,47?/m1/s1
• InChIKey: YXJTVBJIIOPARO-SJKGUPMYSA-N
• XLogP: 6.23
• TPSA: 174.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.41
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide (CID 15102610) is N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide is C=C1O[C@H](OC)[C@H](NC(C)=O)[C@@H](OCOCCOC)[C@H]1O[Si](C)(C)OC([Se]c1ccccc1)[C@H]1O[C@@H](n2ccc(=O)n(Cc3ccc(OC)cc3)c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide?

The InChIKey is YXJTVBJIIOPARO-SJKGUPMYSA-N. The full InChI is InChI=1S/C50H79N3O14SeSi3/c1-33-40(41(61-32-60-30-29-57-9)39(51-34(2)54)46(59-11)62-33)66-71(16,17)67-47(68-37-21-19-18-20-22-37)44-42(64-69(12,13)49(3,4)5)43(65-70(14,15)50(6,7)8)45(63-44)52-28-27-38(55)53(48(52)56)31-35-23-25-36(58-10)26-24-35/h18-28,39-47H,1,29-32H2,2-17H3,(H,51,54)/t39-,40+,41-,42+,43-,44+,45-,46+,47?/m1/s1.

What are the key properties of N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide?

N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide has a molecular weight of 1109.41 g/mol, XLogP of 6.23, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5R)-5-[[[(2S,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-phenylselanylmethoxy]-dimethylsilyl]oxy-2-methoxy-4-(2-methoxyethoxymethoxy)-6-methylideneoxan-3-yl]acetamide is sourced from PubChem (CID 15102610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).