5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

C16H22N3O8P — CID 123503748

IUPAC5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILESCOCC12COC(C(n3cc(C#CCN)c(=O)[nH]c3=O)O1)C2OP(C)(=O)OC
InChIInChI=1S/C16H22N3O8P/c1-23-8-16-9-25-11(12(16)27-28(3,22)24-2)14(26-16)19-7-10(5-4-6-17)13(20)18-15(19)21/h7,11-12,14H,6,8-9,17H2,1-3H3,(H,18,20,21)
InChIKeyQRXDUJBNFONTQX-UHFFFAOYSA-N
MW415.34 g/mol
LogP-0.99
Rot. Bonds6

About 5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione

5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (PubChem CID 123503748) has the molecular formula C16H22N3O8P and a molecular weight of 415.34 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
PubChem CID123503748
Molecular FormulaC16H22N3O8P
Molecular Weight415.34 g/mol
Exact Mass415.11
IUPAC Name5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
SMILESCOCC12COC(C(n3cc(C#CCN)c(=O)[nH]c3=O)O1)C2OP(C)(=O)OC
InChIInChI=1S/C16H22N3O8P/c1-23-8-16-9-25-11(12(16)27-28(3,22)24-2)14(26-16)19-7-10(5-4-6-17)13(20)18-15(19)21/h7,11-12,14H,6,8-9,17H2,1-3H3,(H,18,20,21)
InChIKeyQRXDUJBNFONTQX-UHFFFAOYSA-N
XLogP-0.99
TPSA144.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(1S,3R,7R)-3-[5-(3-acetamidoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 159378991
[(1R,3R,7S)-3-[5-[3-(dodecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinate
CID 140600125
[(1S,3R,7R)-3-[2,4-dioxo-5-(2-pyren-1-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 157309157
[(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(2R,3R,5R)-2-(methoxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 159027089
[(1S,3R,7R)-3-[2,4-dioxo-5-(2-perylen-3-ylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;bis([(1S,3R,7R)-3-[2,4-dioxo-5-[3-(pyrene-1-carbonylamino)prop-1-ynyl]pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid)
CID 159835667
[(1S,3R,7S)-1-(hydroxymethyl)-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] dihydrogen phosphate
CID 102301531
N-[3-[1-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]acetamide
CID 71042284
1-[(1R,3R,4R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-5-ethynylpyrimidine-2,4-dione
CID 89216248
[(1S,3R,7R)-3-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[2,4-dioxo-5-(2-trimethylsilylethynyl)pyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;3-[1-[(1S,3R,7R)-7-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxy-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl benzoate;[(1S,3R,7R)-3-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-3-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid;[(1S,3R,7R)-1-(methoxymethyl)-3-[5-[3-(octadecanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-methylphosphinic acid
CID 158339466
[5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl] dihydrogen phosphate
CID 68503087
[(1S,3R,4R,7S)-1-(methoxymethyl)-3-(2-oxo-1-pyridinyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl] methyl hydrogen phosphate
CID 130368081
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione (CID 123503748) is 5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is COCC12COC(C(n3cc(C#CCN)c(=O)[nH]c3=O)O1)C2OP(C)(=O)OC.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
The InChIKey is QRXDUJBNFONTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N3O8P/c1-23-8-16-9-25-11(12(16)27-28(3,22)24-2)14(26-16)19-7-10(5-4-6-17)13(20)18-15(19)21/h7,11-12,14H,6,8-9,17H2,1-3H3,(H,18,20,21).
What are the key properties of 5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione?
5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione has a molecular weight of 415.34 g/mol, XLogP of -0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-1-[1-(methoxymethyl)-7-[methoxy(methyl)phosphoryl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 123503748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).