azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate

C10H14N6O5 — CID 146077738

IUPACazanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
SMILESCc1cn(C2CC(N=[N+]=[N-])C(C(=O)[O-])O2)c(=O)[nH]c1=O.[NH4+]
InChIInChI=1S/C10H11N5O5.H3N/c1-4-3-15(10(19)12-8(4)16)6-2-5(13-14-11)7(20-6)9(17)18;/h3,5-7H,2H2,1H3,(H,17,18)(H,12,16,19);1H3
InChIKeyBSTWOEDKMWFCFP-UHFFFAOYSA-N
MW298.26 g/mol
LogP-1.06
Rot. Bonds3

About azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate

azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate (PubChem CID 146077738) has the molecular formula C10H14N6O5 and a molecular weight of 298.26 g/mol. Its IUPAC name is azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate.

Molecular Properties

Compound Nameazanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
PubChem CID146077738
Molecular FormulaC10H14N6O5
Molecular Weight298.26 g/mol
Exact Mass298.10
IUPAC Nameazanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate
SMILESCc1cn(C2CC(N=[N+]=[N-])C(C(=O)[O-])O2)c(=O)[nH]c1=O.[NH4+]
InChIInChI=1S/C10H11N5O5.H3N/c1-4-3-15(10(19)12-8(4)16)6-2-5(13-14-11)7(20-6)9(17)18;/h3,5-7H,2H2,1H3,(H,17,18)(H,12,16,19);1H3
InChIKeyBSTWOEDKMWFCFP-UHFFFAOYSA-N
XLogP-1.06
TPSA189.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[(2R,4S,5S)-4-azido-5-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10131228
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
1-[(2S,4R,5R,6S)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145804
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrarsatricyclo[3.3.1.13,7]decane
CID 53239239
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
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]methoxy-oxido-oxophosphanium
CID 10917035
1-[(2R,4S,5S)-4-azido-5-(13-chloro-1-hydroxy-2-oxotridecyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102121748
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 46780519
1-[(2S,5S,6S)-5-azido-6-methyloxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 102375819

Frequently Asked Questions

What is the IUPAC name of azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate?
The IUPAC name of azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate (CID 146077738) is azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate.
What is the SMILES notation for azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate?
The canonical SMILES for azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate is Cc1cn(C2CC(N=[N+]=[N-])C(C(=O)[O-])O2)c(=O)[nH]c1=O.[NH4+].
What is the InChIKey of azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate?
The InChIKey is BSTWOEDKMWFCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O5.H3N/c1-4-3-15(10(19)12-8(4)16)6-2-5(13-14-11)7(20-6)9(17)18;/h3,5-7H,2H2,1H3,(H,17,18)(H,12,16,19);1H3.
What are the key properties of azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate?
azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate has a molecular weight of 298.26 g/mol, XLogP of -1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylate is sourced from PubChem (CID 146077738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).