(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid

C30H53F2N3O5Si — CID 175097103

IUPAC(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid
SMILESCCCCCCCCCC[C@H](CC[C@@](CO[Si](C)(C)C(C)(C)C)(C(=O)O)C1COCC1(F)F)n1ccc(N)nc1=O
InChIInChI=1S/C30H53F2N3O5Si/c1-7-8-9-10-11-12-13-14-15-23(35-19-17-25(33)34-27(35)38)16-18-29(26(36)37,24-20-39-22-30(24,31)32)21-40-41(5,6)28(2,3)4/h17,19,23-24H,7-16,18,20-22H2,1-6H3,(H,36,37)(H2,33,34,38)/t23-,24?,29+/m1/s1
InChIKeyIENDOOQIHATCDF-ANFCFGEPSA-N
MW601.85 g/mol
LogP7.05
Rot. Bonds18

About (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid

(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid (PubChem CID 175097103) has the molecular formula C30H53F2N3O5Si and a molecular weight of 601.85 g/mol. Its IUPAC name is (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid.

Molecular Properties

Compound Name(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid
PubChem CID175097103
Molecular FormulaC30H53F2N3O5Si
Molecular Weight601.85 g/mol
Exact Mass601.37
IUPAC Name(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid
SMILESCCCCCCCCCC[C@H](CC[C@@](CO[Si](C)(C)C(C)(C)C)(C(=O)O)C1COCC1(F)F)n1ccc(N)nc1=O
InChIInChI=1S/C30H53F2N3O5Si/c1-7-8-9-10-11-12-13-14-15-23(35-19-17-25(33)34-27(35)38)16-18-29(26(36)37,24-20-39-22-30(24,31)32)21-40-41(5,6)28(2,3)4/h17,19,23-24H,7-16,18,20-22H2,1-6H3,(H,36,37)(H2,33,34,38)/t23-,24?,29+/m1/s1
InChIKeyIENDOOQIHATCDF-ANFCFGEPSA-N
XLogP7.05
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.85
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid?
The IUPAC name of (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid (CID 175097103) is (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid.
What is the SMILES notation for (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid?
The canonical SMILES for (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid is CCCCCCCCCC[C@H](CC[C@@](CO[Si](C)(C)C(C)(C)C)(C(=O)O)C1COCC1(F)F)n1ccc(N)nc1=O.
What is the InChIKey of (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid?
The InChIKey is IENDOOQIHATCDF-ANFCFGEPSA-N. The full InChI is InChI=1S/C30H53F2N3O5Si/c1-7-8-9-10-11-12-13-14-15-23(35-19-17-25(33)34-27(35)38)16-18-29(26(36)37,24-20-39-22-30(24,31)32)21-40-41(5,6)28(2,3)4/h17,19,23-24H,7-16,18,20-22H2,1-6H3,(H,36,37)(H2,33,34,38)/t23-,24?,29+/m1/s1.
What are the key properties of (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid?
(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid has a molecular weight of 601.85 g/mol, XLogP of 7.05, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4,4-difluorooxolan-3-yl)pentadecanoic acid is sourced from PubChem (CID 175097103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).