2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

C20H27N4O8P — CID 164541193

IUPAC2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCC(C)COC(=O)CNP(=O)(OCC1CCC(n2ncc(=O)[nH]c2=O)O1)Oc1ccccc1
InChIInChI=1S/C20H27N4O8P/c1-14(2)12-29-19(26)11-22-33(28,32-15-6-4-3-5-7-15)30-13-16-8-9-18(31-16)24-20(27)23-17(25)10-21-24/h3-7,10,14,16,18H,8-9,11-13H2,1-2H3,(H,22,28)(H,23,25,27)
InChIKeyQNIKCUCQLMNUKX-UHFFFAOYSA-N
MW482.43 g/mol
LogP1.60
Rot. Bonds11

About 2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (PubChem CID 164541193) has the molecular formula C20H27N4O8P and a molecular weight of 482.43 g/mol. Its IUPAC name is 2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
PubChem CID164541193
Molecular FormulaC20H27N4O8P
Molecular Weight482.43 g/mol
Exact Mass482.16
IUPAC Name2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCC(C)COC(=O)CNP(=O)(OCC1CCC(n2ncc(=O)[nH]c2=O)O1)Oc1ccccc1
InChIInChI=1S/C20H27N4O8P/c1-14(2)12-29-19(26)11-22-33(28,32-15-6-4-3-5-7-15)30-13-16-8-9-18(31-16)24-20(27)23-17(25)10-21-24/h3-7,10,14,16,18H,8-9,11-13H2,1-2H3,(H,22,28)(H,23,25,27)
InChIKeyQNIKCUCQLMNUKX-UHFFFAOYSA-N
XLogP1.60
TPSA150.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate 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

ethane;2-ethylbutyl 2-[[[5-(6-methylpurin-9-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 176945066
propan-2-yl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 164541226
2-ethylbutyl (2S)-2-[[[(2R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 164541213
benzyl (2S)-2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 167125595
benzyl (2S)-2-[[[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 164803680
benzyl (2S)-2-[[[(2R,4S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 164541138
propyl 2-[[1,3-dioxolan-2-ylmethoxy(phenoxy)phosphoryl]amino]acetate
CID 138502301
butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 123588234
methyl 2-[[(5-aminooxolan-2-yl)methoxy-phenoxyphosphoryl]amino]propanoate
CID 129125500
methyl 2-[[(4-bromophenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]amino]propanoate
CID 6916320
5-amino-2-[(2R,3S,5S)-3-hydroxy-5-[[[[(2S)-1-hydroxy-1-(2-methylpropoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-1,2,4-triazin-3-one
CID 164541190
ethyl 2-(diphenoxyphosphorylamino)acetate
CID 23242085

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The IUPAC name of 2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (CID 164541193) is 2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for 2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for 2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is CC(C)COC(=O)CNP(=O)(OCC1CCC(n2ncc(=O)[nH]c2=O)O1)Oc1ccccc1.
What is the InChIKey of 2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The InChIKey is QNIKCUCQLMNUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N4O8P/c1-14(2)12-29-19(26)11-22-33(28,32-15-6-4-3-5-7-15)30-13-16-8-9-18(31-16)24-20(27)23-17(25)10-21-24/h3-7,10,14,16,18H,8-9,11-13H2,1-2H3,(H,22,28)(H,23,25,27).
What are the key properties of 2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 482.43 g/mol, XLogP of 1.60, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 164541193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).