[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid

C10H16N3O6PS — CID 88965090

IUPAC[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)COC1OCC(n2ccc(N)nc2=O)S1
InChIInChI=1S/C10H16N3O6PS/c1-2-19-20(15,16)6-18-10-17-5-8(21-10)13-4-3-7(11)12-9(13)14/h3-4,8,10H,2,5-6H2,1H3,(H,15,16)(H2,11,12,14)
InChIKeyUXGPWFFYHUXRCE-UHFFFAOYSA-N
MW337.29 g/mol
LogP0.57
Rot. Bonds6

About [4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid

[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid (PubChem CID 88965090) has the molecular formula C10H16N3O6PS and a molecular weight of 337.29 g/mol. Its IUPAC name is [4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid
PubChem CID88965090
Molecular FormulaC10H16N3O6PS
Molecular Weight337.29 g/mol
Exact Mass337.05
IUPAC Name[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid
SMILESCCOP(=O)(O)COC1OCC(n2ccc(N)nc2=O)S1
InChIInChI=1S/C10H16N3O6PS/c1-2-19-20(15,16)6-18-10-17-5-8(21-10)13-4-3-7(11)12-9(13)14/h3-4,8,10H,2,5-6H2,1H3,(H,15,16)(H2,11,12,14)
InChIKeyUXGPWFFYHUXRCE-UHFFFAOYSA-N
XLogP0.57
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxymethyl-ethoxyphosphinic acid
CID 14755650
[(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]oxymethylphosphonic acid
CID 24763733
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl ethyl hydrogen phosphate
CID 101343631
[(3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyl-1,2-oxazolidin-3-yl]methyl diethyl phosphate
CID 11337402
[(1R,3S)-3-(4-amino-2-oxopyrimidin-1-yl)cyclopentyl]oxymethylphosphonic acid
CID 67784718
[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 503022
4-amino-1-[(2R,3R,4S,5R)-5-[[dihydroxyphosphinothioyloxy(hydroxy)phosphinothioyl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
CID 174719495
butyl 2-[[(5R)-5-(4-amino-2-oxopyrimidin-1-yl)thiolan-2-yl]methoxy-(2-butoxy-2-oxoethoxy)phosphoryl]oxyacetate
CID 174084633
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[ethoxy(hydroxy)phosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 101108711
[5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-ethylphosphinic acid
CID 176953361
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;phosphoric acid
CID 173006607

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid?
The IUPAC name of [4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid (CID 88965090) is [4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid.
What is the SMILES notation for [4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid?
The canonical SMILES for [4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid is CCOP(=O)(O)COC1OCC(n2ccc(N)nc2=O)S1.
What is the InChIKey of [4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid?
The InChIKey is UXGPWFFYHUXRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N3O6PS/c1-2-19-20(15,16)6-18-10-17-5-8(21-10)13-4-3-7(11)12-9(13)14/h3-4,8,10H,2,5-6H2,1H3,(H,15,16)(H2,11,12,14).
What are the key properties of [4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid?
[4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid has a molecular weight of 337.29 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]oxymethyl-ethoxyphosphinic acid is sourced from PubChem (CID 88965090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).