(1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C33H37ClFN5O5SSi — CID 174147096

IUPAC(1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCSc1nc2c(F)c(Cl)nc(OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C33H37ClFN5O5SSi/c1-33(2,3)47(20-11-7-5-8-12-20,21-13-9-6-10-14-21)44-18-23(26-22-16-15-19(17-36-26)40(22)32(42)43)45-30-24-27(25(35)28(34)38-30)37-31(46-4)39-29(24)41/h5-14,19,22-23,26,36H,15-18H2,1-4H3,(H,42,43)(H,37,39,41)/t19-,22+,23?,26+/m1/s1
InChIKeyUVBJICLIGDJGDZ-ZCXLVFHXSA-N
MW698.29 g/mol
LogP4.64
Rot. Bonds9

About (1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174147096) has the molecular formula C33H37ClFN5O5SSi and a molecular weight of 698.29 g/mol. Its IUPAC name is (1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID174147096
Molecular FormulaC33H37ClFN5O5SSi
Molecular Weight698.29 g/mol
Exact Mass697.20
IUPAC Name(1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCSc1nc2c(F)c(Cl)nc(OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)O)c2c(=O)[nH]1
InChIInChI=1S/C33H37ClFN5O5SSi/c1-33(2,3)47(20-11-7-5-8-12-20,21-13-9-6-10-14-21)44-18-23(26-22-16-15-19(17-36-26)40(22)32(42)43)45-30-24-27(25(35)28(34)38-30)37-31(46-4)39-29(24)41/h5-14,19,22-23,26,36H,15-18H2,1-4H3,(H,42,43)(H,37,39,41)/t19-,22+,23?,26+/m1/s1
InChIKeyUVBJICLIGDJGDZ-ZCXLVFHXSA-N
XLogP4.64
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.29
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174147096) is (1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CSc1nc2c(F)c(Cl)nc(OC(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]3NC[C@H]4CC[C@@H]3N4C(=O)O)c2c(=O)[nH]1.
What is the InChIKey of (1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is UVBJICLIGDJGDZ-ZCXLVFHXSA-N. The full InChI is InChI=1S/C33H37ClFN5O5SSi/c1-33(2,3)47(20-11-7-5-8-12-20,21-13-9-6-10-14-21)44-18-23(26-22-16-15-19(17-36-26)40(22)32(42)43)45-30-24-27(25(35)28(34)38-30)37-31(46-4)39-29(24)41/h5-14,19,22-23,26,36H,15-18H2,1-4H3,(H,42,43)(H,37,39,41)/t19-,22+,23?,26+/m1/s1.
What are the key properties of (1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 698.29 g/mol, XLogP of 4.64, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[2-[tert-butyl(diphenyl)silyl]oxy-1-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]ethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174147096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).