[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate

C21H26N2O6 — CID 45482522

IUPAC[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)c3ccccc3C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N2O6/c1-12-10-23(20(27)22-18(12)25)17-9-15(24)16(29-17)11-28-19(26)13-7-5-6-8-14(13)21(2,3)4/h5-8,10,15-17,24H,9,11H2,1-4H3,(H,22,25,27)/t15-,16+,17+/m0/s1
InChIKeyHWPHOZMHUQZQKE-GVDBMIGSSA-N
MW402.45 g/mol
LogP1.65
Rot. Bonds4

About [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate

[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate (PubChem CID 45482522) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate
PubChem CID45482522
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate
SMILESCc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)c3ccccc3C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C21H26N2O6/c1-12-10-23(20(27)22-18(12)25)17-9-15(24)16(29-17)11-28-19(26)13-7-5-6-8-14(13)21(2,3)4/h5-8,10,15-17,24H,9,11H2,1-4H3,(H,22,25,27)/t15-,16+,17+/m0/s1
InChIKeyHWPHOZMHUQZQKE-GVDBMIGSSA-N
XLogP1.65
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate (CID 45482522) is [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate is Cc1cn([C@H]2C[C@H](O)[C@@H](COC(=O)c3ccccc3C(C)(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate?
The InChIKey is HWPHOZMHUQZQKE-GVDBMIGSSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-12-10-23(20(27)22-18(12)25)17-9-15(24)16(29-17)11-28-19(26)13-7-5-6-8-14(13)21(2,3)4/h5-8,10,15-17,24H,9,11H2,1-4H3,(H,22,25,27)/t15-,16+,17+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate?
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate has a molecular weight of 402.45 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-tert-butylbenzoate is sourced from PubChem (CID 45482522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).