[5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid

C12H18N3O8P — CID 170081776

IUPAC[5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid
SMILESCC(C)OC1CC(n2ccc(=O)[nH]c2=O)OC1COP(=O)(O)N=O
InChIInChI=1S/C12H18N3O8P/c1-7(2)22-8-5-11(15-4-3-10(16)13-12(15)17)23-9(8)6-21-24(19,20)14-18/h3-4,7-9,11H,5-6H2,1-2H3,(H,19,20)(H,13,16,17)
InChIKeyTWBMMQJAEGJWHH-UHFFFAOYSA-N
MW363.26 g/mol
LogP0.50
Rot. Bonds7

About [5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid

[5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid (PubChem CID 170081776) has the molecular formula C12H18N3O8P and a molecular weight of 363.26 g/mol. Its IUPAC name is [5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid.

Molecular Properties

Compound Name[5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid
PubChem CID170081776
Molecular FormulaC12H18N3O8P
Molecular Weight363.26 g/mol
Exact Mass363.08
IUPAC Name[5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid
SMILESCC(C)OC1CC(n2ccc(=O)[nH]c2=O)OC1COP(=O)(O)N=O
InChIInChI=1S/C12H18N3O8P/c1-7(2)22-8-5-11(15-4-3-10(16)13-12(15)17)23-9(8)6-21-24(19,20)14-18/h3-4,7-9,11H,5-6H2,1-2H3,(H,19,20)(H,13,16,17)
InChIKeyTWBMMQJAEGJWHH-UHFFFAOYSA-N
XLogP0.50
TPSA149.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 50.50
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

[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 102016840
[(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 174149552
ethyl [[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]formate
CID 5272112
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029
1-[(4R,5S)-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6427735
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] methyl hydrogen phosphate
CID 58319643
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
CID 11246083
1-[(2R,4S,5R)-4-hydroxy-5-[[hydroxy(phosphanyl)phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 162301563
1-[(2R,4S,5R)-5-(ethoxymethyl)-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 22837617
[[(3R)-3-amino-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174078762
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methylphosphonic acid
CID 123287690
[[(2S,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-(hydroxymethyl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126586763

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid?
The IUPAC name of [5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid (CID 170081776) is [5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid.
What is the SMILES notation for [5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid?
The canonical SMILES for [5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid is CC(C)OC1CC(n2ccc(=O)[nH]c2=O)OC1COP(=O)(O)N=O.
What is the InChIKey of [5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid?
The InChIKey is TWBMMQJAEGJWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3O8P/c1-7(2)22-8-5-11(15-4-3-10(16)13-12(15)17)23-9(8)6-21-24(19,20)14-18/h3-4,7-9,11H,5-6H2,1-2H3,(H,19,20)(H,13,16,17).
What are the key properties of [5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid?
[5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid has a molecular weight of 363.26 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid is sourced from PubChem (CID 170081776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).