[(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate

C32H34N2O11 — CID 100915502

IUPAC[(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)n([C@@H]2C[C@H](COC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)c1=O
InChIInChI=1S/C32H34N2O11/c1-32(2)44-26-22(16-35)43-28(27(26)45-32)33-14-13-24(36)34(31(33)39)25-15-21(17-40-29(37)19-9-5-3-6-10-19)23(42-25)18-41-30(38)20-11-7-4-8-12-20/h3-14,21-23,25-28,35H,15-18H2,1-2H3/t21-,22-,23-,25+,26-,27-,28-/m1/s1
InChIKeyIDAYCVUKFCCBKB-WBWLNBEPSA-N
MW622.63 g/mol
LogP2.04
Rot. Bonds9

About [(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate

[(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate (PubChem CID 100915502) has the molecular formula C32H34N2O11 and a molecular weight of 622.63 g/mol. Its IUPAC name is [(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
PubChem CID100915502
Molecular FormulaC32H34N2O11
Molecular Weight622.63 g/mol
Exact Mass622.22
IUPAC Name[(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)n([C@@H]2C[C@H](COC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)c1=O
InChIInChI=1S/C32H34N2O11/c1-32(2)44-26-22(16-35)43-28(27(26)45-32)33-14-13-24(36)34(31(33)39)25-15-21(17-40-29(37)19-9-5-3-6-10-19)23(42-25)18-41-30(38)20-11-7-4-8-12-20/h3-14,21-23,25-28,35H,15-18H2,1-2H3/t21-,22-,23-,25+,26-,27-,28-/m1/s1
InChIKeyIDAYCVUKFCCBKB-WBWLNBEPSA-N
XLogP2.04
TPSA153.75 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.63
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate with MolForge

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Related Compounds

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-phenacylpyrimidine-2,4-dione
CID 11350168
[(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
1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 143414579
[(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
[(3aR,4S,6S,6aS)-2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 135677502
[(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
1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-butylpyrimidine-2,4-dione
CID 10569140
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
[[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-oxopyrimidin-4-yl]amino] (2S)-2-amino-2-phenylacetate
CID 167279110

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate?
The IUPAC name of [(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate (CID 100915502) is [(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate.
What is the SMILES notation for [(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate?
The canonical SMILES for [(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)n([C@@H]2C[C@H](COC(=O)c3ccccc3)[C@@H](COC(=O)c3ccccc3)O2)c1=O.
What is the InChIKey of [(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate?
The InChIKey is IDAYCVUKFCCBKB-WBWLNBEPSA-N. The full InChI is InChI=1S/C32H34N2O11/c1-32(2)44-26-22(16-35)43-28(27(26)45-32)33-14-13-24(36)34(31(33)39)25-15-21(17-40-29(37)19-9-5-3-6-10-19)23(42-25)18-41-30(38)20-11-7-4-8-12-20/h3-14,21-23,25-28,35H,15-18H2,1-2H3/t21-,22-,23-,25+,26-,27-,28-/m1/s1.
What are the key properties of [(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate?
[(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate has a molecular weight of 622.63 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S)-5-[3-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dioxopyrimidin-1-yl]-2-(benzoyloxymethyl)oxolan-3-yl]methyl benzoate is sourced from PubChem (CID 100915502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).