(2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide

C26H45N3O7Si2 — CID 57337334

About (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide

(2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide (PubChem CID 57337334) has the molecular formula C26H45N3O7Si2 and a molecular weight of 567.83 g/mol. Its IUPAC name is (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide
• PubChem CID: 57337334
• Molecular Formula: C26H45N3O7Si2
• Molecular Weight: 567.83 g/mol
• Exact Mass: 567.28
• IUPAC Name: (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide
• SMILES: C=CCNC(=O)[C@H]1O[C@@H]1[C@H]1O[C@@H](n2ccc(=O)[nH]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/C26H45N3O7Si2/c1-12-14-27-22(31)20-18(33-20)17-19(35-37(8,9)25(2,3)4)21(36-38(10,11)26(5,6)7)23(34-17)29-15-13-16(30)28-24(29)32/h12-13,15,17-21,23H,1,14H2,2-11H3,(H,27,31)(H,28,30,32)/t17-,18-,19-,20+,21-,23-/m1/s1
• InChIKey: ROCLMUSPEZLSJJ-IJOIENHYSA-N
• XLogP: 3.28
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.83
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide?

The IUPAC name of (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide (CID 57337334) is (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide.

What is the SMILES notation for (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide?

The canonical SMILES for (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide is C=CCNC(=O)[C@H]1O[C@@H]1[C@H]1O[C@@H](n2ccc(=O)[nH]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 (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide?

The InChIKey is ROCLMUSPEZLSJJ-IJOIENHYSA-N. The full InChI is InChI=1S/C26H45N3O7Si2/c1-12-14-27-22(31)20-18(33-20)17-19(35-37(8,9)25(2,3)4)21(36-38(10,11)26(5,6)7)23(34-17)29-15-13-16(30)28-24(29)32/h12-13,15,17-21,23H,1,14H2,2-11H3,(H,27,31)(H,28,30,32)/t17-,18-,19-,20+,21-,23-/m1/s1.

What are the key properties of (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide?

(2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide has a molecular weight of 567.83 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-N-prop-2-enyloxirane-2-carboxamide is sourced from PubChem (CID 57337334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).