ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate

C26H32N6O6 — CID 143324331

IUPACethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)OCC)C2OC(C)(CCc3ccccc3)OC21
InChIInChI=1S/C26H32N6O6/c1-4-27-25(34)31-22-19-23(29-14-28-22)32(15-30-19)24-21-20(17(36-24)13-18(33)35-5-2)37-26(3,38-21)12-11-16-9-7-6-8-10-16/h6-10,14-15,17,20-21,24H,4-5,11-13H2,1-3H3,(H2,27,28,29,31,34)
InChIKeyXBJKCECWPAKJOF-UHFFFAOYSA-N
MW524.58 g/mol
LogP2.95
Rot. Bonds9

About ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate

ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (PubChem CID 143324331) has the molecular formula C26H32N6O6 and a molecular weight of 524.58 g/mol. Its IUPAC name is ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
PubChem CID143324331
Molecular FormulaC26H32N6O6
Molecular Weight524.58 g/mol
Exact Mass524.24
IUPAC Nameethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)OCC)C2OC(C)(CCc3ccccc3)OC21
InChIInChI=1S/C26H32N6O6/c1-4-27-25(34)31-22-19-23(29-14-28-22)32(15-30-19)24-21-20(17(36-24)13-18(33)35-5-2)37-26(3,38-21)12-11-16-9-7-6-8-10-16/h6-10,14-15,17,20-21,24H,4-5,11-13H2,1-3H3,(H2,27,28,29,31,34)
InChIKeyXBJKCECWPAKJOF-UHFFFAOYSA-N
XLogP2.95
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 59658937
ethyl 3-[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
CID 59658973
2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
CID 69302874
(3aR,4R,6S,6aS)-4-[6-(benzylcarbamoylamino)purin-9-yl]-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 10743378
benzyl N-[9-[(3aR,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 22298179
3-[(2S,3aS,6S)-2-benzyl-4-[6-(ethylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
CID 24769595
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
methyl 3-[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
CID 69330522
3-[(2R,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
CID 71160331
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
[(2R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 90789598
[(2S,3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-[(E)-2-phenylethenyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 11273179

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate (CID 143324331) is ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is CCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)OCC)C2OC(C)(CCc3ccccc3)OC21.
What is the InChIKey of ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
The InChIKey is XBJKCECWPAKJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O6/c1-4-27-25(34)31-22-19-23(29-14-28-22)32(15-30-19)24-21-20(17(36-24)13-18(33)35-5-2)37-26(3,38-21)12-11-16-9-7-6-8-10-16/h6-10,14-15,17,20-21,24H,4-5,11-13H2,1-3H3,(H2,27,28,29,31,34).
What are the key properties of ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate?
ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate has a molecular weight of 524.58 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-methyl-2-(2-phenylethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 143324331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).