[(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate

C21H25N3O8 — CID 130346889

IUPAC[(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate
SMILESCNC(=O)CO[C@@H]1[C@H](O)[C@@H]([C@@H](C)OC(=O)c2ccccc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C21H25N3O8/c1-11-9-24(21(29)23-18(11)27)19-17(30-10-14(25)22-3)15(26)16(32-19)12(2)31-20(28)13-7-5-4-6-8-13/h4-9,12,15-17,19,26H,10H2,1-3H3,(H,22,25)(H,23,27,29)/t12-,15-,16-,17-,19-/m1/s1
InChIKeyRHMHQQHVLMNEQV-QLXPXKAKSA-N
MW447.44 g/mol
LogP-0.52
Rot. Bonds7

About [(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate

[(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate (PubChem CID 130346889) has the molecular formula C21H25N3O8 and a molecular weight of 447.44 g/mol. Its IUPAC name is [(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate
PubChem CID130346889
Molecular FormulaC21H25N3O8
Molecular Weight447.44 g/mol
Exact Mass447.16
IUPAC Name[(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate
SMILESCNC(=O)CO[C@@H]1[C@H](O)[C@@H]([C@@H](C)OC(=O)c2ccccc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C21H25N3O8/c1-11-9-24(21(29)23-18(11)27)19-17(30-10-14(25)22-3)15(26)16(32-19)12(2)31-20(28)13-7-5-4-6-8-13/h4-9,12,15-17,19,26H,10H2,1-3H3,(H,22,25)(H,23,27,29)/t12-,15-,16-,17-,19-/m1/s1
InChIKeyRHMHQQHVLMNEQV-QLXPXKAKSA-N
XLogP-0.52
TPSA148.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 11783400
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67641068
[(E)-2-[(2R,3S,5R)-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]ethenyl]phosphonic acid
CID 167351540
3-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylpropanamide
CID 175585422
[(2R,3R,4R,5R)-2-[(1R,2R)-2-[diethoxy(ethylidene)-λ5-phosphanyl]-1,2-dihydroxyethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 122683331
[(3R,4S,5R)-5-ethyl-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 118231585
[(2R,3S,4S,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 124542873
[(2S,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 7566421
2-[(2R,3R,4S,5R)-2-(deuteriomethyl)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-4-yl]oxy-N-methylacetamide
CID 58061987
[(3S,4R)-2-(iodomethyl)-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
CID 173466834
2-[(2R,3R,4R,5R)-5-[(1R)-1-deuterioethyl]-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5R)-5-[(1S)-1-[deuterio(tritio)methoxy]ethyl]-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;2-[(2R,3R,4R,5S)-5-[(1S)-1-hydroxyethyl]-4-methyl-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-N-methylacetamide;methane;[(1S)-1-[(2S,3R,4R,5R)-3-methyl-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 4-nitrobenzoate;tritiooxymethane
CID 160654651
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate?
The IUPAC name of [(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate (CID 130346889) is [(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate.
What is the SMILES notation for [(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate?
The canonical SMILES for [(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate is CNC(=O)CO[C@@H]1[C@H](O)[C@@H]([C@@H](C)OC(=O)c2ccccc2)O[C@H]1n1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of [(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate?
The InChIKey is RHMHQQHVLMNEQV-QLXPXKAKSA-N. The full InChI is InChI=1S/C21H25N3O8/c1-11-9-24(21(29)23-18(11)27)19-17(30-10-14(25)22-3)15(26)16(32-19)12(2)31-20(28)13-7-5-4-6-8-13/h4-9,12,15-17,19,26H,10H2,1-3H3,(H,22,25)(H,23,27,29)/t12-,15-,16-,17-,19-/m1/s1.
What are the key properties of [(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate?
[(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate has a molecular weight of 447.44 g/mol, XLogP of -0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2S,3R,4R,5R)-3-hydroxy-4-[2-(methylamino)-2-oxoethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] benzoate is sourced from PubChem (CID 130346889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).