tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

C22H33N3O10 — CID 118384396

IUPACtert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCc1cn([C@@]2([C@@H]3O[C@@]4(CO)CN(C(=O)OC(C)(C)C)C[C@@H]3[C@@H]4O)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H33N3O10/c1-11-6-25(18(31)23-17(11)30)22(5-13(28)14(8-26)33-22)16-12-7-24(19(32)35-20(2,3)4)9-21(10-27,34-16)15(12)29/h6,12-16,26-29H,5,7-10H2,1-4H3,(H,23,30,31)/t12-,13+,14-,15+,16-,21-,22+/m1/s1
InChIKeyUASAAILLGCEIIH-HAEBQNRBSA-N
MW499.52 g/mol
LogP-2.00
Rot. Bonds4

About tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 118384396) has the molecular formula C22H33N3O10 and a molecular weight of 499.52 g/mol. Its IUPAC name is tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID118384396
Molecular FormulaC22H33N3O10
Molecular Weight499.52 g/mol
Exact Mass499.22
IUPAC Nametert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCc1cn([C@@]2([C@@H]3O[C@@]4(CO)CN(C(=O)OC(C)(C)C)C[C@@H]3[C@@H]4O)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C22H33N3O10/c1-11-6-25(18(31)23-17(11)30)22(5-13(28)14(8-26)33-22)16-12-7-24(19(32)35-20(2,3)4)9-21(10-27,34-16)15(12)29/h6,12-16,26-29H,5,7-10H2,1-4H3,(H,23,30,31)/t12-,13+,14-,15+,16-,21-,22+/m1/s1
InChIKeyUASAAILLGCEIIH-HAEBQNRBSA-N
XLogP-2.00
TPSA183.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.52
LogP ≤ 5-2.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

1-[(2S,4S,5R)-2-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175760184
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
1-[(2S,4S,5R)-2-[butyl(dimethyl)silyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67680664
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-[(3-methoxyphenyl)-diphenylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 70211174
aminophosphonous acid;1-[(2S,4S,5R)-2-[bis(2-methoxyphenyl)-phenylmethyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67128459
1-[(2R,4S,5R)-2-(5-fluoropentyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69162826
1-[(2S,4S,5R)-4-hydroxy-5-(methylperoxymethyl)-2-trityloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 87661339
tert-butyl 4-hydroxy-4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 155987130
tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
CID 175205474
(4R)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54229923
tert-butyl (3S,4S,5R)-3,4,5-trihydroxy-3-(hydroxymethyl)piperidine-1-carboxylate
CID 131228157
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(3-oxoprop-2-enyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174788680

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 118384396) is tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is Cc1cn([C@@]2([C@@H]3O[C@@]4(CO)CN(C(=O)OC(C)(C)C)C[C@@H]3[C@@H]4O)C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is UASAAILLGCEIIH-HAEBQNRBSA-N. The full InChI is InChI=1S/C22H33N3O10/c1-11-6-25(18(31)23-17(11)30)22(5-13(28)14(8-26)33-22)16-12-7-24(19(32)35-20(2,3)4)9-21(10-27,34-16)15(12)29/h6,12-16,26-29H,5,7-10H2,1-4H3,(H,23,30,31)/t12-,13+,14-,15+,16-,21-,22+/m1/s1.
What are the key properties of tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 499.52 g/mol, XLogP of -2.00, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R,7R,8S)-8-hydroxy-7-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-5-(hydroxymethyl)-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 118384396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).