N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide

C13H15N3O6 — CID 143047754

IUPACN-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide
SMILESO=CNCC#Cc1cn(C2CCC(COO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H15N3O6/c17-8-14-5-1-2-9-6-16(13(19)15-12(9)18)11-4-3-10(22-11)7-21-20/h6,8,10-11,20H,3-5,7H2,(H,14,17)(H,15,18,19)
InChIKeyVBXHFBJYALTMLA-UHFFFAOYSA-N
MW309.28 g/mol
LogP-1.20
Rot. Bonds5

About N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide

N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide (PubChem CID 143047754) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide.

Molecular Properties

Compound NameN-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide
PubChem CID143047754
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC NameN-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide
SMILESO=CNCC#Cc1cn(C2CCC(COO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C13H15N3O6/c17-8-14-5-1-2-9-6-16(13(19)15-12(9)18)11-4-3-10(22-11)7-21-20/h6,8,10-11,20H,3-5,7H2,(H,14,17)(H,15,18,19)
InChIKeyVBXHFBJYALTMLA-UHFFFAOYSA-N
XLogP-1.20
TPSA122.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89212593
[dihydroxyphosphanyloxy(hydroxy)phosphanyl] [(2S,5R)-5-[2,4-dioxo-5-[3-(tribromomethylselanyl)prop-1-ynyl]pyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
CID 144630066
5-(6-hydroxyhex-1-ynyl)-1-[(2R,5R)-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953114
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-methylpropanoate
CID 164881982
[5-(5-formyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-trihydroxyphosphanium;methanol
CID 153342401
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 170193041
methanethiol;[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxythallium
CID 142985854
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphinous acid
CID 166965850
ethane;[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hypoiodite
CID 142985863
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propanoate
CID 67831429

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide?
The IUPAC name of N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide (CID 143047754) is N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide.
What is the SMILES notation for N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide?
The canonical SMILES for N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide is O=CNCC#Cc1cn(C2CCC(COO)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide?
The InChIKey is VBXHFBJYALTMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O6/c17-8-14-5-1-2-9-6-16(13(19)15-12(9)18)11-4-3-10(22-11)7-21-20/h6,8,10-11,20H,3-5,7H2,(H,14,17)(H,15,18,19).
What are the key properties of N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide?
N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide has a molecular weight of 309.28 g/mol, XLogP of -1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[5-(hydroperoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]formamide is sourced from PubChem (CID 143047754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).