[(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate

C26H27N3O8 — CID 10324023

IUPAC[(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C26H27N3O8/c1-17(30)35-16-20-22(29(33)34)23(28-13-12-21(31)27-26(28)32)25(37-15-19-10-6-3-7-11-19)24(20)36-14-18-8-4-2-5-9-18/h2-13,20,22-25H,14-16H2,1H3,(H,27,31,32)/t20-,22-,23+,24+,25+/m0/s1
InChIKeyWDACHFDAYXZALH-YNTGQKLOSA-N
MW509.52 g/mol
LogP2.09
Rot. Bonds10

About [(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate

[(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate (PubChem CID 10324023) has the molecular formula C26H27N3O8 and a molecular weight of 509.52 g/mol. Its IUPAC name is [(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate
PubChem CID10324023
Molecular FormulaC26H27N3O8
Molecular Weight509.52 g/mol
Exact Mass509.18
IUPAC Name[(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)[C@H]1[N+](=O)[O-]
InChIInChI=1S/C26H27N3O8/c1-17(30)35-16-20-22(29(33)34)23(28-13-12-21(31)27-26(28)32)25(37-15-19-10-6-3-7-11-19)24(20)36-14-18-8-4-2-5-9-18/h2-13,20,22-25H,14-16H2,1H3,(H,27,31,32)/t20-,22-,23+,24+,25+/m0/s1
InChIKeyWDACHFDAYXZALH-YNTGQKLOSA-N
XLogP2.09
TPSA142.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl 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

[(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate
CID 70169308
[(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 102413502
1-[(2S,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-phenylmethoxythiolan-2-yl]pyrimidine-2,4-dione
CID 10784049
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431
1-[(1R,2R,3R,4R)-2-hydroxy-4-phenylmethoxy-3-(phenylmethoxymethyl)cyclopentyl]pyrimidine-2,4-dione
CID 10574236
1-[(2R,3R,4S,5S)-5-(bromomethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70169760
[(2S,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 118465897
[(1R,2R,4R)-2-acetyloxy-4-(2,4-dioxopyrimidin-1-yl)-3,3-difluorocyclopentyl]methyl acetate
CID 91168214
1-[(2S,3S,4R,5R)-3-iodo-4-phenylmethoxy-5-(phenylmethoxymethyl)thiolan-2-yl]pyrimidine-2,4-dione
CID 101078035
[(2R,3R,4R,5R,9S)-3-acetyloxy-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-1-oxaspiro[4.4]non-6-en-9-yl] acetate
CID 134833669
[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate?
The IUPAC name of [(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate (CID 10324023) is [(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate.
What is the SMILES notation for [(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate?
The canonical SMILES for [(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate is CC(=O)OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)[C@H]1[N+](=O)[O-].
What is the InChIKey of [(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate?
The InChIKey is WDACHFDAYXZALH-YNTGQKLOSA-N. The full InChI is InChI=1S/C26H27N3O8/c1-17(30)35-16-20-22(29(33)34)23(28-13-12-21(31)27-26(28)32)25(37-15-19-10-6-3-7-11-19)24(20)36-14-18-8-4-2-5-9-18/h2-13,20,22-25H,14-16H2,1H3,(H,27,31,32)/t20-,22-,23+,24+,25+/m0/s1.
What are the key properties of [(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate?
[(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate has a molecular weight of 509.52 g/mol, XLogP of 2.09, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4R,5R)-3-(2,4-dioxopyrimidin-1-yl)-2-nitro-4,5-bis(phenylmethoxy)cyclopentyl]methyl acetate is sourced from PubChem (CID 10324023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).