[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid

C12H20N3O6P — CID 14755650

IUPAC[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)COCC1CCC(n2ccc(N)nc2=O)O1
InChIInChI=1S/C12H20N3O6P/c1-2-20-22(17,18)8-19-7-9-3-4-11(21-9)15-6-5-10(13)14-12(15)16/h5-6,9,11H,2-4,7-8H2,1H3,(H,17,18)(H2,13,14,16)
InChIKeyJHLORDHGMOXGTJ-UHFFFAOYSA-N
MW333.28 g/mol
LogP0.70
Rot. Bonds7

About [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid

[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid (PubChem CID 14755650) has the molecular formula C12H20N3O6P and a molecular weight of 333.28 g/mol. Its IUPAC name is [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid
PubChem CID14755650
Molecular FormulaC12H20N3O6P
Molecular Weight333.28 g/mol
Exact Mass333.11
IUPAC Name[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)COCC1CCC(n2ccc(N)nc2=O)O1
InChIInChI=1S/C12H20N3O6P/c1-2-20-22(17,18)8-19-7-9-3-4-11(21-9)15-6-5-10(13)14-12(15)16/h5-6,9,11H,2-4,7-8H2,1H3,(H,17,18)(H2,13,14,16)
InChIKeyJHLORDHGMOXGTJ-UHFFFAOYSA-N
XLogP0.70
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
CID 130458181
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate;azane
CID 51051540
[[(2S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129117968
[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 90708490
[[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;azane
CID 51051543
4-amino-1-[(2R)-5-(methoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 174252906
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 24763733
tetralithium;[[[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 171034938
4-amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;methanol
CID 142192944
4-amino-1-[(2R,5S)-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one
CID 124518306
4-amino-1-[(2R,5S)-5-(phenoxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70382786
4-amino-1-[(2R,5S)-5-(2-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 166811766

Frequently Asked Questions

What is the IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid?
The IUPAC name of [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid (CID 14755650) is [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid.
What is the SMILES notation for [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid?
The canonical SMILES for [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid is CCOP(=O)(O)COCC1CCC(n2ccc(N)nc2=O)O1.
What is the InChIKey of [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid?
The InChIKey is JHLORDHGMOXGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N3O6P/c1-2-20-22(17,18)8-19-7-9-3-4-11(21-9)15-6-5-10(13)14-12(15)16/h5-6,9,11H,2-4,7-8H2,1H3,(H,17,18)(H2,13,14,16).
What are the key properties of [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid?
[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid has a molecular weight of 333.28 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid is sourced from PubChem (CID 14755650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).