[(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C18H18N6O6 — CID 15755572

IUPAC[(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](N=[N+]=[N-])[C@@H](CNC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H18N6O6/c1-10(25)29-15-14(22-23-19)12(9-20-16(27)11-5-3-2-4-6-11)30-17(15)24-8-7-13(26)21-18(24)28/h2-8,12,14-15,17H,9H2,1H3,(H,20,27)(H,21,26,28)/t12-,14-,15+,17-/m1/s1
InChIKeyGORKXBKLEYRHSH-JJAZEVLHSA-N
MW414.38 g/mol
LogP0.47
Rot. Bonds6

About [(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 15755572) has the molecular formula C18H18N6O6 and a molecular weight of 414.38 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID15755572
Molecular FormulaC18H18N6O6
Molecular Weight414.38 g/mol
Exact Mass414.13
IUPAC Name[(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](N=[N+]=[N-])[C@@H](CNC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C18H18N6O6/c1-10(25)29-15-14(22-23-19)12(9-20-16(27)11-5-3-2-4-6-11)30-17(15)24-8-7-13(26)21-18(24)28/h2-8,12,14-15,17H,9H2,1H3,(H,20,27)(H,21,26,28)/t12-,14-,15+,17-/m1/s1
InChIKeyGORKXBKLEYRHSH-JJAZEVLHSA-N
XLogP0.47
TPSA168.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 163464564
1-[(2R,3R,4R,5R)-4-azido-5-ethyl-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 134507582
[5-azido-3-benzoyloxy-2-(2,4-dioxopyrimidin-1-yl)-6-propanoyloxan-4-yl] benzoate
CID 20823702
[(2R,3R,4R,5R)-4-acetyloxy-3-benzoyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10601260
[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 170319167
[(2S,5S)-4-bromooxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 57225900
N-[[(2R,3S,5R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]benzamide
CID 10735166
[(2S,4R,5R)-4-acetyloxy-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 155054014
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 12896719
1-[(2S,3S,4S,5R)-3-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 92531646
1-[(2R,3S,4S,5R)-4-azido-5-(azidomethyl)-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15755601
[(2R,3R,4R,5S)-5-(azidomethyl)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 11585039

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 15755572) is [(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](N=[N+]=[N-])[C@@H](CNC(=O)c2ccccc2)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is GORKXBKLEYRHSH-JJAZEVLHSA-N. The full InChI is InChI=1S/C18H18N6O6/c1-10(25)29-15-14(22-23-19)12(9-20-16(27)11-5-3-2-4-6-11)30-17(15)24-8-7-13(26)21-18(24)28/h2-8,12,14-15,17H,9H2,1H3,(H,20,27)(H,21,26,28)/t12-,14-,15+,17-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 414.38 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-azido-5-(benzamidomethyl)-2-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 15755572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).