ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate

C32H32F2N4O8 — CID 51350857

IUPACethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2n([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=O
InChIInChI=1S/C32H32F2N4O8/c1-4-43-22(40)6-5-15-37-29(41)25-28(38(31(37)42)30-27-26(21(16-39)44-30)45-32(2,3)46-27)36-24(18-9-13-20(34)14-10-18)23(35-25)17-7-11-19(33)12-8-17/h7-14,21,26-27,30,39H,4-6,15-16H2,1-3H3/t21-,26-,27-,30-/m1/s1
InChIKeyMVXUCDLCFILHQL-LCTTZAHCSA-N
MW638.62 g/mol
LogP3.32
Rot. Bonds9

About ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate

ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate (PubChem CID 51350857) has the molecular formula C32H32F2N4O8 and a molecular weight of 638.62 g/mol. Its IUPAC name is ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate
PubChem CID51350857
Molecular FormulaC32H32F2N4O8
Molecular Weight638.62 g/mol
Exact Mass638.22
IUPAC Nameethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2n([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=O
InChIInChI=1S/C32H32F2N4O8/c1-4-43-22(40)6-5-15-37-29(41)25-28(38(31(37)42)30-27-26(21(16-39)44-30)45-32(2,3)46-27)36-24(18-9-13-20(34)14-10-18)23(35-25)17-7-11-19(33)12-8-17/h7-14,21,26-27,30,39H,4-6,15-16H2,1-3H3/t21-,26-,27-,30-/m1/s1
InChIKeyMVXUCDLCFILHQL-LCTTZAHCSA-N
XLogP3.32
TPSA144.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate?
The IUPAC name of ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate (CID 51350857) is ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate.
What is the SMILES notation for ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate?
The canonical SMILES for ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate is CCOC(=O)CCCn1c(=O)c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)nc2n([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=O.
What is the InChIKey of ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate?
The InChIKey is MVXUCDLCFILHQL-LCTTZAHCSA-N. The full InChI is InChI=1S/C32H32F2N4O8/c1-4-43-22(40)6-5-15-37-29(41)25-28(38(31(37)42)30-27-26(21(16-39)44-30)45-32(2,3)46-27)36-24(18-9-13-20(34)14-10-18)23(35-25)17-7-11-19(33)12-8-17/h7-14,21,26-27,30,39H,4-6,15-16H2,1-3H3/t21-,26-,27-,30-/m1/s1.
What are the key properties of ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate?
ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate has a molecular weight of 638.62 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6,7-bis(4-fluorophenyl)-2,4-dioxopteridin-3-yl]butanoate is sourced from PubChem (CID 51350857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).