1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione

C22H24N2O7 — CID 11080472

IUPAC1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione
SMILESCOCOC[C@H]1O[C@@H](n2c(C#Cc3ccccc3)cc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H24N2O7/c1-22(2)30-18-16(12-28-13-27-3)29-20(19(18)31-22)24-15(11-17(25)23-21(24)26)10-9-14-7-5-4-6-8-14/h4-8,11,16,18-20H,12-13H2,1-3H3,(H,23,25,26)/t16-,18-,19-,20-/m1/s1
InChIKeyVQJOGLBOSYUKBD-VBSBHUPXSA-N
MW428.44 g/mol
LogP0.97
Rot. Bonds5

About 1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione

1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione (PubChem CID 11080472) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione
PubChem CID11080472
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione
SMILESCOCOC[C@H]1O[C@@H](n2c(C#Cc3ccccc3)cc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C22H24N2O7/c1-22(2)30-18-16(12-28-13-27-3)29-20(19(18)31-22)24-15(11-17(25)23-21(24)26)10-9-14-7-5-4-6-8-14/h4-8,11,16,18-20H,12-13H2,1-3H3,(H,23,25,26)/t16-,18-,19-,20-/m1/s1
InChIKeyVQJOGLBOSYUKBD-VBSBHUPXSA-N
XLogP0.97
TPSA101.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(4R,6R)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(methylamino)pyrimidine-2,4-dione
CID 70908086
1-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(dimethylamino)pyrimidine-2,4-dione
CID 67006499
2-[[(3aS,4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]ethanolate
CID 59545000
(1R,10R,11R,15R)-13,13-dimethyl-8,12,14,16-tetraoxa-2,4-diazatetracyclo[8.5.1.02,7.011,15]hexadec-6-ene-3,5-dione
CID 14606217
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 14562047
[(3aS,4S,6R,6aS)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl thiocyanate
CID 129447984
[(4R,6R)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl carbamate
CID 5271662
(1R,9R,10R,14R)-12,12-dimethyl-11,13,15-trioxa-2,4-diazatetracyclo[7.5.1.02,7.010,14]pentadec-6-ene-3,5-dione
CID 11369123
1-[(3aR,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 15693553
1-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione;ethyl 3-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidine-4-carboxylate;ethyl 3-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylate
CID 91467792
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 10415420
[(3aR,4R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (Z)-hept-4-enoate
CID 59748839

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione (CID 11080472) is 1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione is COCOC[C@H]1O[C@@H](n2c(C#Cc3ccccc3)cc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione?
The InChIKey is VQJOGLBOSYUKBD-VBSBHUPXSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-22(2)30-18-16(12-28-13-27-3)29-20(19(18)31-22)24-15(11-17(25)23-21(24)26)10-9-14-7-5-4-6-8-14/h4-8,11,16,18-20H,12-13H2,1-3H3,(H,23,25,26)/t16-,18-,19-,20-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione?
1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione has a molecular weight of 428.44 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(2-phenylethynyl)pyrimidine-2,4-dione is sourced from PubChem (CID 11080472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).