1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C26H31IN2O4Si — CID 22969658

IUPAC1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@@](O)([Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](CI)O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H31IN2O4Si/c1-18-17-29(24(31)28-23(18)30)22-15-26(32,21(16-27)33-22)34(25(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17,21-22,32H,15-16H2,1-4H3,(H,28,30,31)/t21-,22-,26-/m1/s1
InChIKeyMYOQYWUNKJBWKI-XLGIIRLISA-N
MW590.53 g/mol
LogP2.90
Rot. Bonds5

About 1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 22969658) has the molecular formula C26H31IN2O4Si and a molecular weight of 590.53 g/mol. Its IUPAC name is 1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID22969658
Molecular FormulaC26H31IN2O4Si
Molecular Weight590.53 g/mol
Exact Mass590.11
IUPAC Name1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@@](O)([Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](CI)O2)c(=O)[nH]c1=O
InChIInChI=1S/C26H31IN2O4Si/c1-18-17-29(24(31)28-23(18)30)22-15-26(32,21(16-27)33-22)34(25(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17,21-22,32H,15-16H2,1-4H3,(H,28,30,31)/t21-,22-,26-/m1/s1
InChIKeyMYOQYWUNKJBWKI-XLGIIRLISA-N
XLogP2.90
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 22969658) is 1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@@](O)([Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](CI)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is MYOQYWUNKJBWKI-XLGIIRLISA-N. The full InChI is InChI=1S/C26H31IN2O4Si/c1-18-17-29(24(31)28-23(18)30)22-15-26(32,21(16-27)33-22)34(25(2,3)4,19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,17,21-22,32H,15-16H2,1-4H3,(H,28,30,31)/t21-,22-,26-/m1/s1.
What are the key properties of 1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 590.53 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5S)-4-[tert-butyl(diphenyl)silyl]-4-hydroxy-5-(iodomethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 22969658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).