5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

C21H27N3O8 — CID 121268864

IUPAC5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)C(OCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H27N3O8/c1-21(2,3)18(13-6-4-5-7-14(13)24(29)30)31-11-12-9-23(20(28)22-19(12)27)17-8-15(26)16(10-25)32-17/h4-7,9,15-18,25-26H,8,10-11H2,1-3H3,(H,22,27,28)/t15-,16+,17+,18?/m0/s1
InChIKeyXZZGMKVGZXZLJY-LNAREIQUSA-N
MW449.46 g/mol
LogP1.39
Rot. Bonds7

About 5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 121268864) has the molecular formula C21H27N3O8 and a molecular weight of 449.46 g/mol. Its IUPAC name is 5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID121268864
Molecular FormulaC21H27N3O8
Molecular Weight449.46 g/mol
Exact Mass449.18
IUPAC Name5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILESCC(C)(C)C(OCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H27N3O8/c1-21(2,3)18(13-6-4-5-7-14(13)24(29)30)31-11-12-9-23(20(28)22-19(12)27)17-8-15(26)16(10-25)32-17/h4-7,9,15-18,25-26H,8,10-11H2,1-3H3,(H,22,27,28)/t15-,16+,17+,18?/m0/s1
InChIKeyXZZGMKVGZXZLJY-LNAREIQUSA-N
XLogP1.39
TPSA156.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.39
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[[(1S)-1-(4-iodo-2-nitrophenyl)-2-methylpropoxy]methyl]pyrimidine-2,4-dione
CID 58520479
(2R,5R)-5-[2-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-4-methoxy-1,4-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 118186313
5-[[2,2-dimethyl-1-[2-nitro-4-[3-(2-oxochromen-7-yl)oxyprop-1-ynyl]phenyl]propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 121268878
4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;[[[(2R,3R,5R)-5-[4-amino-5-[[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-hydroxyphosphoryl]methylphosphonic acid;methane
CID 162043057
5-[1-[4-(3-aminoprop-1-ynyl)-2-nitrophenyl]ethoxymethyl]-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 91225166
1-[(2R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-[[(1R)-2-methyl-1-(2-nitrophenyl)propoxy]methyl]pyrimidine-2,4-dione
CID 59189532
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(4-nitrophenoxy)methyl]pyrimidine-2,4-dione
CID 90663583
1-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 59189483
2-amino-5-[[1-(4,5-dimethoxy-2-nitrophenyl)-2,2-dimethylpropoxy]methyl]-7-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 136608681
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[2-(4-iodo-2-nitrophenyl)ethoxymethyl]pyrimidine-2,4-dione
CID 69094638
5-(ethoxymethyl)-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 90863231
2,2,2-trifluoro-N-[3-[4-[1-[[1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methoxy]ethyl]-3-nitrophenyl]prop-2-ynyl]acetamide
CID 87172416

Frequently Asked Questions

What is the IUPAC name of 5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (CID 121268864) is 5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is CC(C)(C)C(OCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is XZZGMKVGZXZLJY-LNAREIQUSA-N. The full InChI is InChI=1S/C21H27N3O8/c1-21(2,3)18(13-6-4-5-7-14(13)24(29)30)31-11-12-9-23(20(28)22-19(12)27)17-8-15(26)16(10-25)32-17/h4-7,9,15-18,25-26H,8,10-11H2,1-3H3,(H,22,27,28)/t15-,16+,17+,18?/m0/s1.
What are the key properties of 5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione?
5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 449.46 g/mol, XLogP of 1.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,2-dimethyl-1-(2-nitrophenyl)propoxy]methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 121268864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).