[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane

C16H23N3O7 — CID 171528611

IUPAC[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane
SMILESC#Cc1cn(C2CCC(C(O)(O)OC(=O)CN)O2)c(=O)[nH]c1=O.CCC
InChIInChI=1S/C13H15N3O7.C3H8/c1-2-7-6-16(12(19)15-11(7)18)9-4-3-8(22-9)13(20,21)23-10(17)5-14;1-3-2/h1,6,8-9,20-21H,3-5,14H2,(H,15,18,19);3H2,1-2H3
InChIKeyYOKJWDLIVWRWAN-UHFFFAOYSA-N
MW369.37 g/mol
LogP-1.25
Rot. Bonds4

About [[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane

[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane (PubChem CID 171528611) has the molecular formula C16H23N3O7 and a molecular weight of 369.37 g/mol. Its IUPAC name is [[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane.

Molecular Properties

Compound Name[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane
PubChem CID171528611
Molecular FormulaC16H23N3O7
Molecular Weight369.37 g/mol
Exact Mass369.15
IUPAC Name[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane
SMILESC#Cc1cn(C2CCC(C(O)(O)OC(=O)CN)O2)c(=O)[nH]c1=O.CCC
InChIInChI=1S/C13H15N3O7.C3H8/c1-2-7-6-16(12(19)15-11(7)18)9-4-3-8(22-9)13(20,21)23-10(17)5-14;1-3-2/h1,6,8-9,20-21H,3-5,14H2,(H,15,18,19);3H2,1-2H3
InChIKeyYOKJWDLIVWRWAN-UHFFFAOYSA-N
XLogP-1.25
TPSA156.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 171528559
CID 171528559
5-ethynyl-1-[(5S)-5-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 156803847
CID 153342302
CID 153342302
5-ethynyl-1-[(2R,5S)-5-(propoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 89212593
CID 156804258
CID 156804258
1-[5-[dihydroxy-[(6-methyl-2-oxo-4H-1,3,2λ5-benzodioxaphosphinin-2-yl)oxy]methyl]oxolan-2-yl]-5-ethynylpyrimidine-2,4-dione
CID 153342256
CID 153342045
CID 153342045
[(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate
CID 57300257
CID 171529014
CID 171529014
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 153342279
5-ethynyl-1-[(2S,4S)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]pyrimidine-2,4-dione
CID 87523895
CID 156804470
CID 156804470

Frequently Asked Questions

What is the IUPAC name of [[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane?
The IUPAC name of [[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane (CID 171528611) is [[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane.
What is the SMILES notation for [[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane?
The canonical SMILES for [[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane is C#Cc1cn(C2CCC(C(O)(O)OC(=O)CN)O2)c(=O)[nH]c1=O.CCC.
What is the InChIKey of [[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane?
The InChIKey is YOKJWDLIVWRWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O7.C3H8/c1-2-7-6-16(12(19)15-11(7)18)9-4-3-8(22-9)13(20,21)23-10(17)5-14;1-3-2/h1,6,8-9,20-21H,3-5,14H2,(H,15,18,19);3H2,1-2H3.
What are the key properties of [[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane?
[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane has a molecular weight of 369.37 g/mol, XLogP of -1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane is sourced from PubChem (CID 171528611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).