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-methoxyphenyl)-2,4-dioxopteridin-3-yl]butanoate

C34H38N4O10 — CID 51350736

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-methoxyphenyl)-2,4-dioxopteridin-3-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)c2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)nc2n([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=O
InChIInChI=1S/C34H38N4O10/c1-6-45-24(40)8-7-17-37-31(41)27-30(38(33(37)42)32-29-28(23(18-39)46-32)47-34(2,3)48-29)36-26(20-11-15-22(44-5)16-12-20)25(35-27)19-9-13-21(43-4)14-10-19/h9-16,23,28-29,32,39H,6-8,17-18H2,1-5H3/t23-,28-,29-,32-/m1/s1
InChIKeyIPRQUFPBLHDBEB-CGAVVAMDSA-N
MW662.70 g/mol
LogP3.06
Rot. Bonds11

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-methoxyphenyl)-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-methoxyphenyl)-2,4-dioxopteridin-3-yl]butanoate (PubChem CID 51350736) has the molecular formula C34H38N4O10 and a molecular weight of 662.70 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-methoxyphenyl)-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-methoxyphenyl)-2,4-dioxopteridin-3-yl]butanoate
PubChem CID51350736
Molecular FormulaC34H38N4O10
Molecular Weight662.70 g/mol
Exact Mass662.26
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-methoxyphenyl)-2,4-dioxopteridin-3-yl]butanoate
SMILESCCOC(=O)CCCn1c(=O)c2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)nc2n([C@@H]2O[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)c1=O
InChIInChI=1S/C34H38N4O10/c1-6-45-24(40)8-7-17-37-31(41)27-30(38(33(37)42)32-29-28(23(18-39)46-32)47-34(2,3)48-29)36-26(20-11-15-22(44-5)16-12-20)25(35-27)19-9-13-21(43-4)14-10-19/h9-16,23,28-29,32,39H,6-8,17-18H2,1-5H3/t23-,28-,29-,32-/m1/s1
InChIKeyIPRQUFPBLHDBEB-CGAVVAMDSA-N
XLogP3.06
TPSA162.46 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.70
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2,4-dioxopteridin-3-yl]butanoate (CID 51350736) 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-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2,4-dioxopteridin-3-yl]butanoate is CCOC(=O)CCCn1c(=O)c2nc(-c3ccc(OC)cc3)c(-c3ccc(OC)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-methoxyphenyl)-2,4-dioxopteridin-3-yl]butanoate?
The InChIKey is IPRQUFPBLHDBEB-CGAVVAMDSA-N. The full InChI is InChI=1S/C34H38N4O10/c1-6-45-24(40)8-7-17-37-31(41)27-30(38(33(37)42)32-29-28(23(18-39)46-32)47-34(2,3)48-29)36-26(20-11-15-22(44-5)16-12-20)25(35-27)19-9-13-21(43-4)14-10-19/h9-16,23,28-29,32,39H,6-8,17-18H2,1-5H3/t23-,28-,29-,32-/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-methoxyphenyl)-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-methoxyphenyl)-2,4-dioxopteridin-3-yl]butanoate has a molecular weight of 662.70 g/mol, XLogP of 3.06, 11 rotatable bonds, 1 hydrogen bond donors, and 14 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-methoxyphenyl)-2,4-dioxopteridin-3-yl]butanoate is sourced from PubChem (CID 51350736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).