cyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate

C23H31FN2O8S — CID 71738769

IUPACcyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate
SMILESO=C(OC[C@H]1S[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C23H31FN2O8S/c24-16-12-26(21(28)25-20(16)27)19-11-17(34-23(30)33-15-9-5-2-6-10-15)18(35-19)13-31-22(29)32-14-7-3-1-4-8-14/h12,14-15,17-19H,1-11,13H2,(H,25,27,28)/t17-,18+,19+/m0/s1
InChIKeyOXZCGBDNGPFLMI-IPMKNSEASA-N
MW514.57 g/mol
LogP4.02
Rot. Bonds6

About cyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate

cyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate (PubChem CID 71738769) has the molecular formula C23H31FN2O8S and a molecular weight of 514.57 g/mol. Its IUPAC name is cyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate.

Molecular Properties

Compound Namecyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate
PubChem CID71738769
Molecular FormulaC23H31FN2O8S
Molecular Weight514.57 g/mol
Exact Mass514.18
IUPAC Namecyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate
SMILESO=C(OC[C@H]1S[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)OC1CCCCC1)OC1CCCCC1
InChIInChI=1S/C23H31FN2O8S/c24-16-12-26(21(28)25-20(16)27)19-11-17(34-23(30)33-15-9-5-2-6-10-15)18(35-19)13-31-22(29)32-14-7-3-1-4-8-14/h12,14-15,17-19H,1-11,13H2,(H,25,27,28)/t17-,18+,19+/m0/s1
InChIKeyOXZCGBDNGPFLMI-IPMKNSEASA-N
XLogP4.02
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate?
The IUPAC name of cyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate (CID 71738769) is cyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate.
What is the SMILES notation for cyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate?
The canonical SMILES for cyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate is O=C(OC[C@H]1S[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1OC(=O)OC1CCCCC1)OC1CCCCC1.
What is the InChIKey of cyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate?
The InChIKey is OXZCGBDNGPFLMI-IPMKNSEASA-N. The full InChI is InChI=1S/C23H31FN2O8S/c24-16-12-26(21(28)25-20(16)27)19-11-17(34-23(30)33-15-9-5-2-6-10-15)18(35-19)13-31-22(29)32-14-7-3-1-4-8-14/h12,14-15,17-19H,1-11,13H2,(H,25,27,28)/t17-,18+,19+/m0/s1.
What are the key properties of cyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate?
cyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate has a molecular weight of 514.57 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl [(2R,3S,5R)-3-cyclohexyloxycarbonyloxy-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)thiolan-2-yl]methyl carbonate is sourced from PubChem (CID 71738769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).