1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione

C17H18N2O6Se — CID 101465416

IUPAC1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
SMILESCOC1O[C@@H]2[C@H](O1)[C@@H](C[Se]c1ccccc1)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H18N2O6Se/c1-22-17-24-13-11(9-26-10-5-3-2-4-6-10)23-15(14(13)25-17)19-8-7-12(20)18-16(19)21/h2-8,11,13-15,17H,9H2,1H3,(H,18,20,21)/t11-,13-,14-,15-,17?/m1/s1
InChIKeyPENIBOYBGLKTEJ-WMSQIARESA-N
MW425.30 g/mol
LogP-0.40
Rot. Bonds5

About 1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione

1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione (PubChem CID 101465416) has the molecular formula C17H18N2O6Se and a molecular weight of 425.30 g/mol. Its IUPAC name is 1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
PubChem CID101465416
Molecular FormulaC17H18N2O6Se
Molecular Weight425.30 g/mol
Exact Mass426.03
IUPAC Name1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
SMILESCOC1O[C@@H]2[C@H](O1)[C@@H](C[Se]c1ccccc1)O[C@H]2n1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H18N2O6Se/c1-22-17-24-13-11(9-26-10-5-3-2-4-6-10)23-15(14(13)25-17)19-8-7-12(20)18-16(19)21/h2-8,11,13-15,17H,9H2,1H3,(H,18,20,21)/t11-,13-,14-,15-,17?/m1/s1
InChIKeyPENIBOYBGLKTEJ-WMSQIARESA-N
XLogP-0.40
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

[(1S,2S,4R,5R)-4-(2,4-dioxopyrimidin-1-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methyl benzoate
CID 98508069
1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 14161815
1-[(1S,2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 176801499
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
1-[(2S,5S)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57303965
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 68666642
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl benzoate
CID 67175751
[(2R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-methyloxolan-2-yl]methyl benzoate
CID 58817189

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione (CID 101465416) is 1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione is COC1O[C@@H]2[C@H](O1)[C@@H](C[Se]c1ccccc1)O[C@H]2n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
The InChIKey is PENIBOYBGLKTEJ-WMSQIARESA-N. The full InChI is InChI=1S/C17H18N2O6Se/c1-22-17-24-13-11(9-26-10-5-3-2-4-6-10)23-15(14(13)25-17)19-8-7-12(20)18-16(19)21/h2-8,11,13-15,17H,9H2,1H3,(H,18,20,21)/t11-,13-,14-,15-,17?/m1/s1.
What are the key properties of 1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione?
1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione has a molecular weight of 425.30 g/mol, XLogP of -0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6S,6aS)-2-methoxy-6-(phenylselanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 101465416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).