[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

C26H25N3O7 — CID 97487692

IUPAC[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](COC(=O)c1ccccc1)O[C@H]2n1ccc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C26H25N3O7/c1-26(2)35-20-18(15-33-24(31)17-11-7-4-8-12-17)34-23(21(20)36-26)29-14-13-19(28-25(29)32)27-22(30)16-9-5-3-6-10-16/h3-14,18,20-21,23H,15H2,1-2H3,(H,27,28,30,32)/t18-,20-,21+,23-/m1/s1
InChIKeyTZLDOHYHINLXCG-WRHDZBKDSA-N
MW491.50 g/mol
LogP2.77
Rot. Bonds6

About [(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (PubChem CID 97487692) has the molecular formula C26H25N3O7 and a molecular weight of 491.50 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
PubChem CID97487692
Molecular FormulaC26H25N3O7
Molecular Weight491.50 g/mol
Exact Mass491.17
IUPAC Name[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCC1(C)O[C@H]2[C@H](O1)[C@@H](COC(=O)c1ccccc1)O[C@H]2n1ccc(NC(=O)c2ccccc2)nc1=O
InChIInChI=1S/C26H25N3O7/c1-26(2)35-20-18(15-33-24(31)17-11-7-4-8-12-17)34-23(21(20)36-26)29-14-13-19(28-25(29)32)27-22(30)16-9-5-3-6-10-16/h3-14,18,20-21,23H,15H2,1-2H3,(H,27,28,30,32)/t18-,20-,21+,23-/m1/s1
InChIKeyTZLDOHYHINLXCG-WRHDZBKDSA-N
XLogP2.77
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 167279399
[(2R,3R,4R,5S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-chloro-4-methyloxolan-2-yl]methyl benzoate
CID 138958270
[(2R,3R,4S)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 154810093
[(2R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 66696293
[(2R,3S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3-benzoyloxy-4-methylideneoxolan-2-yl]methyl benzoate
CID 11786168
[(3aR,4R,6R,6aR)-4-[4-[[(2R)-2-aminopropanoyl]oxyamino]-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-aminopropanoate
CID 167279149
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropyl carbonate
CID 167279375
[(2S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,3-difluorooxolan-2-yl]methyl benzoate
CID 20871291
[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hexanoate
CID 167279284
N-[1-[(1S,3R,7R,8R,10R)-5,5-dimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]-2-oxopyrimidin-4-yl]benzamide
CID 58940360
2-[(2S,3R,4S,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 163197676

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The IUPAC name of [(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (CID 97487692) is [(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.
What is the SMILES notation for [(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The canonical SMILES for [(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is CC1(C)O[C@H]2[C@H](O1)[C@@H](COC(=O)c1ccccc1)O[C@H]2n1ccc(NC(=O)c2ccccc2)nc1=O.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The InChIKey is TZLDOHYHINLXCG-WRHDZBKDSA-N. The full InChI is InChI=1S/C26H25N3O7/c1-26(2)35-20-18(15-33-24(31)17-11-7-4-8-12-17)34-23(21(20)36-26)29-14-13-19(28-25(29)32)27-22(30)16-9-5-3-6-10-16/h3-14,18,20-21,23H,15H2,1-2H3,(H,27,28,30,32)/t18-,20-,21+,23-/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
[(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate has a molecular weight of 491.50 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-(4-benzamido-2-oxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is sourced from PubChem (CID 97487692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).