1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile

C25H25N3O6 — CID 170172500

IUPAC1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESC[C@]1(COCc2ccccc2)O[C@@H](n2cc(C#N)c(=O)[nH]c2=O)[C@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H25N3O6/c1-25(16-32-14-17-8-4-2-5-9-17)21(33-15-18-10-6-3-7-11-18)20(29)23(34-25)28-13-19(12-26)22(30)27-24(28)31/h2-11,13,20-21,23,29H,14-16H2,1H3,(H,27,30,31)/t20-,21+,23-,25-/m1/s1
InChIKeyHRALQWSKXQAJQB-SWXWDQRWSA-N
MW463.49 g/mol
LogP1.86
Rot. Bonds8

About 1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile

1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 170172500) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID170172500
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESC[C@]1(COCc2ccccc2)O[C@@H](n2cc(C#N)c(=O)[nH]c2=O)[C@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C25H25N3O6/c1-25(16-32-14-17-8-4-2-5-9-17)21(33-15-18-10-6-3-7-11-18)20(29)23(34-25)28-13-19(12-26)22(30)27-24(28)31/h2-11,13,20-21,23,29H,14-16H2,1H3,(H,27,30,31)/t20-,21+,23-,25-/m1/s1
InChIKeyHRALQWSKXQAJQB-SWXWDQRWSA-N
XLogP1.86
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R,3R,4S,5R)-2-(5-chloro-2,4-dioxopyrimidin-1-yl)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 170172916
5-fluoro-1-[(2R,3R,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 169068630
(2R,5R)-4-hydroxy-N-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 163858367
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
1-[(5R)-3-amino-5-(hydroxymethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 129256635
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
(2R,3S,4R,5R)-4-aminooxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxy-2-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 56930953
1-[(2R,3S,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 122516438
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
1-[(2R,3S,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294339
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
[(2R,3R,4S,5R)-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)-5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] acetate
CID 169068543

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile (CID 170172500) is 1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile is C[C@]1(COCc2ccccc2)O[C@@H](n2cc(C#N)c(=O)[nH]c2=O)[C@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is HRALQWSKXQAJQB-SWXWDQRWSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-25(16-32-14-17-8-4-2-5-9-17)21(33-15-18-10-6-3-7-11-18)20(29)23(34-25)28-13-19(12-26)22(30)27-24(28)31/h2-11,13,20-21,23,29H,14-16H2,1H3,(H,27,30,31)/t20-,21+,23-,25-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 463.49 g/mol, XLogP of 1.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3-hydroxy-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 170172500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).