1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione

C33H58N3O9PSi2 — CID 10952693

IUPAC1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCOP(=O)(OCC)[C@H](NCc1ccc(OC)cc1)[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
InChIInChI=1S/C33H58N3O9PSi2/c1-14-41-46(39,42-15-2)29(34-22-23-16-18-24(40-9)19-17-23)27-26(44-47(10,11)32(3,4)5)28(45-48(12,13)33(6,7)8)30(43-27)36-21-20-25(37)35-31(36)38/h16-21,26-30,34H,14-15,22H2,1-13H3,(H,35,37,38)/t26-,27+,28-,29+,30-/m1/s1
InChIKeyARKLZMLCWPHQMO-APMFGMRCSA-N
MW727.98 g/mol
LogP6.61
Rot. Bonds15

About 1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 10952693) has the molecular formula C33H58N3O9PSi2 and a molecular weight of 727.98 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID10952693
Molecular FormulaC33H58N3O9PSi2
Molecular Weight727.98 g/mol
Exact Mass727.34
IUPAC Name1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESCCOP(=O)(OCC)[C@H](NCc1ccc(OC)cc1)[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
InChIInChI=1S/C33H58N3O9PSi2/c1-14-41-46(39,42-15-2)29(34-22-23-16-18-24(40-9)19-17-23)27-26(44-47(10,11)32(3,4)5)28(45-48(12,13)33(6,7)8)30(43-27)36-21-20-25(37)35-31(36)38/h16-21,26-30,34H,14-15,22H2,1-13H3,(H,35,37,38)/t26-,27+,28-,29+,30-/m1/s1
InChIKeyARKLZMLCWPHQMO-APMFGMRCSA-N
XLogP6.61
TPSA139.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.98
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 10952693) is 1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione is CCOP(=O)(OCC)[C@H](NCc1ccc(OC)cc1)[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 1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is ARKLZMLCWPHQMO-APMFGMRCSA-N. The full InChI is InChI=1S/C33H58N3O9PSi2/c1-14-41-46(39,42-15-2)29(34-22-23-16-18-24(40-9)19-17-23)27-26(44-47(10,11)32(3,4)5)28(45-48(12,13)33(6,7)8)30(43-27)36-21-20-25(37)35-31(36)38/h16-21,26-30,34H,14-15,22H2,1-13H3,(H,35,37,38)/t26-,27+,28-,29+,30-/m1/s1.
What are the key properties of 1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 727.98 g/mol, XLogP of 6.61, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(S)-diethoxyphosphoryl-[(4-methoxyphenyl)methylamino]methyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 10952693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).