(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid

C25H27N3O8 — CID 56930953

IUPAC(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
SMILESCc1cn([C@@H]2O[C@@](COCc3ccccc3)(C(=O)O)[C@@H](OCc3ccccc3)[C@H]2ON)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N3O8/c1-16-12-28(24(32)27-21(16)29)22-19(36-26)20(34-14-18-10-6-3-7-11-18)25(35-22,23(30)31)15-33-13-17-8-4-2-5-9-17/h2-12,19-20,22H,13-15,26H2,1H3,(H,30,31)(H,27,29,32)/t19-,20+,22-,25-/m1/s1
InChIKeyUNPRLWWEUDTDRM-BVVSVSJTSA-N
MW497.50 g/mol
LogP1.26
Rot. Bonds10

About (2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid

(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid (PubChem CID 56930953) has the molecular formula C25H27N3O8 and a molecular weight of 497.50 g/mol. Its IUPAC name is (2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
PubChem CID56930953
Molecular FormulaC25H27N3O8
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Name(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
SMILESCc1cn([C@@H]2O[C@@](COCc3ccccc3)(C(=O)O)[C@@H](OCc3ccccc3)[C@H]2ON)c(=O)[nH]c1=O
InChIInChI=1S/C25H27N3O8/c1-16-12-28(24(32)27-21(16)29)22-19(36-26)20(34-14-18-10-6-3-7-11-18)25(35-22,23(30)31)15-33-13-17-8-4-2-5-9-17/h2-12,19-20,22H,13-15,26H2,1H3,(H,30,31)(H,27,29,32)/t19-,20+,22-,25-/m1/s1
InChIKeyUNPRLWWEUDTDRM-BVVSVSJTSA-N
XLogP1.26
TPSA155.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid with MolForge

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Related Compounds

(2R,5R)-4-hydroxy-N-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 163858367
methyl (2R,3S,4R,5R)-4-acetamido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylate
CID 71530006
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
5-methyl-1-[(1R,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 135235523
5-methyl-1-[(1R,3R,5R,7S)-7-phenylmethoxy-5-(phenylmethoxyamino)-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 101491642
2-[(2R,3R,4S,5R)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyisoindole-1,3-dione
CID 56930951
5-methyl-1-[7-phenylmethoxy-1-(phenylmethoxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-3-yl]pyrimidine-2,4-dione
CID 144905845
[(2S,3R,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 175155742
[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10974383
[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170172916
[(2R,3S,5R,6R)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-4,6-bis(phenylmethoxy)-1,9-dioxaspiro[4.5]decan-3-yl] acetate
CID 176641454

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid (CID 56930953) is (2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid is Cc1cn([C@@H]2O[C@@](COCc3ccccc3)(C(=O)O)[C@@H](OCc3ccccc3)[C@H]2ON)c(=O)[nH]c1=O.
What is the InChIKey of (2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid?
The InChIKey is UNPRLWWEUDTDRM-BVVSVSJTSA-N. The full InChI is InChI=1S/C25H27N3O8/c1-16-12-28(24(32)27-21(16)29)22-19(36-26)20(34-14-18-10-6-3-7-11-18)25(35-22,23(30)31)15-33-13-17-8-4-2-5-9-17/h2-12,19-20,22H,13-15,26H2,1H3,(H,30,31)(H,27,29,32)/t19-,20+,22-,25-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid?
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid has a molecular weight of 497.50 g/mol, XLogP of 1.26, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 56930953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).