[(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate

C17H19N3O5 — CID 73013121

IUPAC[(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1N
InChIInChI=1S/C17H19N3O5/c1-10-4-2-3-5-11(10)16(22)24-9-13-12(18)8-15(25-13)20-7-6-14(21)19-17(20)23/h2-7,12-13,15H,8-9,18H2,1H3,(H,19,21,23)/t12-,13+,15+/m0/s1
InChIKeyQATUMNMLRKAKIH-GZBFAFLISA-N
MW345.36 g/mol
LogP0.32
Rot. Bonds4

About [(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate

[(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate (PubChem CID 73013121) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is [(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate
PubChem CID73013121
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name[(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate
SMILESCc1ccccc1C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1N
InChIInChI=1S/C17H19N3O5/c1-10-4-2-3-5-11(10)16(22)24-9-13-12(18)8-15(25-13)20-7-6-14(21)19-17(20)23/h2-7,12-13,15H,8-9,18H2,1H3,(H,19,21,23)/t12-,13+,15+/m0/s1
InChIKeyQATUMNMLRKAKIH-GZBFAFLISA-N
XLogP0.32
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate with MolForge

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Related Compounds

[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl benzoate
CID 14260321
[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-fluorooxolan-2-yl]methyl benzoate
CID 96884537
1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21120134
[(2R,3R,5R)-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14412037
N-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 10735166
[[(3R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174078762
1-[(2R,4S,5S,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 57113962
[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123607288
1-[4,5-bis(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123691114
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl 2-(2-chlorophenyl)acetate
CID 70535707
N-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]formamide
CID 10844255
(E)-2-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]but-2-enal
CID 121487473

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate?
The IUPAC name of [(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate (CID 73013121) is [(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate.
What is the SMILES notation for [(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate?
The canonical SMILES for [(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate is Cc1ccccc1C(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1N.
What is the InChIKey of [(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate?
The InChIKey is QATUMNMLRKAKIH-GZBFAFLISA-N. The full InChI is InChI=1S/C17H19N3O5/c1-10-4-2-3-5-11(10)16(22)24-9-13-12(18)8-15(25-13)20-7-6-14(21)19-17(20)23/h2-7,12-13,15H,8-9,18H2,1H3,(H,19,21,23)/t12-,13+,15+/m0/s1.
What are the key properties of [(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate?
[(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate has a molecular weight of 345.36 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylbenzoate is sourced from PubChem (CID 73013121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).