[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate

C17H20N6O5 — CID 21141194

IUPAC[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate
SMILESCc1cn([C@H]2CC(N=[N+]=[N-])[C@@H](COC(=O)C3=CC=CN(C)C3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N6O5/c1-10-7-23(17(26)19-15(10)24)14-6-12(20-21-18)13(28-14)9-27-16(25)11-4-3-5-22(2)8-11/h3-5,7,12-14H,6,8-9H2,1-2H3,(H,19,24,26)/t12?,13-,14-/m1/s1
InChIKeyHTZSHXKLDYGWEG-ILMHWDKJSA-N
MW388.38 g/mol
LogP0.74
Rot. Bonds5

About [(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate

[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate (PubChem CID 21141194) has the molecular formula C17H20N6O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is [(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate
PubChem CID21141194
Molecular FormulaC17H20N6O5
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Name[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate
SMILESCc1cn([C@H]2CC(N=[N+]=[N-])[C@@H](COC(=O)C3=CC=CN(C)C3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C17H20N6O5/c1-10-7-23(17(26)19-15(10)24)14-6-12(20-21-18)13(28-14)9-27-16(25)11-4-3-5-22(2)8-11/h3-5,7,12-14H,6,8-9H2,1-2H3,(H,19,24,26)/t12?,13-,14-/m1/s1
InChIKeyHTZSHXKLDYGWEG-ILMHWDKJSA-N
XLogP0.74
TPSA142.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 50.74
H-Bond Donors ≤ 51
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

[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
CID 161415417
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl prop-2-enyl carbonate
CID 10712893
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 10481568
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate
CID 10981802
1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 10256414
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate?
The IUPAC name of [(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate (CID 21141194) is [(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate.
What is the SMILES notation for [(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate?
The canonical SMILES for [(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate is Cc1cn([C@H]2CC(N=[N+]=[N-])[C@@H](COC(=O)C3=CC=CN(C)C3)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate?
The InChIKey is HTZSHXKLDYGWEG-ILMHWDKJSA-N. The full InChI is InChI=1S/C17H20N6O5/c1-10-7-23(17(26)19-15(10)24)14-6-12(20-21-18)13(28-14)9-27-16(25)11-4-3-5-22(2)8-11/h3-5,7,12-14H,6,8-9H2,1-2H3,(H,19,24,26)/t12?,13-,14-/m1/s1.
What are the key properties of [(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate?
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate has a molecular weight of 388.38 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-methyl-2H-pyridine-3-carboxylate is sourced from PubChem (CID 21141194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).