N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid

C14H26N3O8P — CID 174088877

IUPACN-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid
SMILESCOCC(C)(CNP(=O)(O)OC)CO[C@H](C)[C@@H](O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H26N3O8P/c1-10(12(19)17-6-5-11(18)16-13(17)20)25-9-14(2,8-23-3)7-15-26(21,22)24-4/h5-6,10,12,19H,7-9H2,1-4H3,(H2,15,21,22)(H,16,18,20)/t10-,12-,14?/m1/s1
InChIKeyBRXARKHXMXLGNE-RMPUTMTLSA-N
MW395.35 g/mol
LogP-0.58
Rot. Bonds11

About N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid

N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid (PubChem CID 174088877) has the molecular formula C14H26N3O8P and a molecular weight of 395.35 g/mol. Its IUPAC name is N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid.

Molecular Properties

Compound NameN-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid
PubChem CID174088877
Molecular FormulaC14H26N3O8P
Molecular Weight395.35 g/mol
Exact Mass395.15
IUPAC NameN-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid
SMILESCOCC(C)(CNP(=O)(O)OC)CO[C@H](C)[C@@H](O)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C14H26N3O8P/c1-10(12(19)17-6-5-11(18)16-13(17)20)25-9-14(2,8-23-3)7-15-26(21,22)24-4/h5-6,10,12,19H,7-9H2,1-4H3,(H2,15,21,22)(H,16,18,20)/t10-,12-,14?/m1/s1
InChIKeyBRXARKHXMXLGNE-RMPUTMTLSA-N
XLogP-0.58
TPSA152.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid with MolForge

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Related Compounds

1-(1-hydroxy-2-methylpropyl)pyrimidine-2,4-dione
CID 123506257
1-(1-hydroxypropyl)pyrimidine-2,4-dione
CID 123462813
1-[(1R)-1-[(2S)-1-methoxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 174092745
(2S)-2-[(1R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxoethoxy]-2-(hydroxymethyl)-3-methoxypropanal
CID 130311727
1-[(1R)-1-[(2S)-1-hydroxypropan-2-yl]oxypropyl]pyrimidine-2,4-dione
CID 71083212
[7-(2,4-dioxopyrimidin-1-yl)-3,5-diethyl-6,7-dihydroxyheptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 123330941
1-[1-(2-hydroxyethoxy)-2-methoxyethyl]pyrimidine-2,4-dione
CID 167508864
1-[(2R,3R)-3-fluoro-4,6-dihydroxy-5-methoxy-3-methylhexan-2-yl]pyrimidine-2,4-dione
CID 126692786
1-[(1S)-1-(2,2,3,3-tetrafluoropropoxy)ethyl]pyrimidine-2,4-dione
CID 6991759
1-[(1R,2R,3S,4S)-5-dichlorophosphoryloxy-4-fluoro-1,2,3-trihydroxy-2-methylpentyl]pyrimidine-2,4-dione
CID 118612367
1-[(1R)-1-[(2R)-1-fluoro-3-hydroxypropan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 155149316
[[(2R,3R,4R)-4-chloro-4-(2,4-dioxopyrimidin-1-yl)-2-(1-fluoroethyl)-3-hydroxy-2-methoxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129014047

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid?
The IUPAC name of N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid (CID 174088877) is N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid.
What is the SMILES notation for N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid?
The canonical SMILES for N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid is COCC(C)(CNP(=O)(O)OC)CO[C@H](C)[C@@H](O)n1ccc(=O)[nH]c1=O.
What is the InChIKey of N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid?
The InChIKey is BRXARKHXMXLGNE-RMPUTMTLSA-N. The full InChI is InChI=1S/C14H26N3O8P/c1-10(12(19)17-6-5-11(18)16-13(17)20)25-9-14(2,8-23-3)7-15-26(21,22)24-4/h5-6,10,12,19H,7-9H2,1-4H3,(H2,15,21,22)(H,16,18,20)/t10-,12-,14?/m1/s1.
What are the key properties of N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid?
N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid has a molecular weight of 395.35 g/mol, XLogP of -0.58, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R,2R)-1-(2,4-dioxopyrimidin-1-yl)-1-hydroxypropan-2-yl]oxymethyl]-3-methoxy-2-methylpropyl]-methoxyphosphonamidic acid is sourced from PubChem (CID 174088877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).