2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid

C21H22N6O6 — CID 69302874

IUPAC2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)O)C2OC(c3ccccc3)OC21
InChIInChI=1S/C21H22N6O6/c1-2-22-21(30)26-17-14-18(24-9-23-17)27(10-25-14)19-16-15(12(31-19)8-13(28)29)32-20(33-16)11-6-4-3-5-7-11/h3-7,9-10,12,15-16,19-20H,2,8H2,1H3,(H,28,29)(H2,22,23,24,26,30)
InChIKeyOQKXFGJTSVCMEA-UHFFFAOYSA-N
MW454.44 g/mol
LogP1.82
Rot. Bonds6

About 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid

2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid (PubChem CID 69302874) has the molecular formula C21H22N6O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
PubChem CID69302874
Molecular FormulaC21H22N6O6
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Name2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid
SMILESCCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)O)C2OC(c3ccccc3)OC21
InChIInChI=1S/C21H22N6O6/c1-2-22-21(30)26-17-14-18(24-9-23-17)27(10-25-14)19-16-15(12(31-19)8-13(28)29)32-20(33-16)11-6-4-3-5-7-11/h3-7,9-10,12,15-16,19-20H,2,8H2,1H3,(H,28,29)(H2,22,23,24,26,30)
InChIKeyOQKXFGJTSVCMEA-UHFFFAOYSA-N
XLogP1.82
TPSA149.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbonyl]amino]acetic acid
CID 59659014
2-[2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylamino]-2-oxoethyl]benzoic acid
CID 59659018
[[(2S,3aS,4R,6R,6aS)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-oxidophosphoryl]oxy-[(carboxymethylamino)methyl]phosphinate
CID 24769351
[(2R,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-(2-aminoethyl)phosphinate
CID 59812568
3-[[[(2S,3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]propanoic acid
CID 59812479
3-chloro-2-[[(2S)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxymethyl]benzoic acid
CID 11962382
[[(3aS,4S,6R,6aR)-6-[[6-(ethylcarbamoylamino)purin-9-yl]methyl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methoxy-hydroxyphosphoryl] [(3aR,4R,6R,6aR)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
CID 16738878
[(3aS,4R,6R)-4-[6-(butylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate;[(3aS,4R,6R)-4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate;[(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
CID 158742738
[(3aS,4R,6R)-2-phenyl-4-[6-(propylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl hydrogen phosphate
CID 59834250
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid?
The IUPAC name of 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) is 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid.
What is the SMILES notation for 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid?
The canonical SMILES for 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid is CCNC(=O)Nc1ncnc2c1ncn2C1OC(CC(=O)O)C2OC(c3ccccc3)OC21.
What is the InChIKey of 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid?
The InChIKey is OQKXFGJTSVCMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O6/c1-2-22-21(30)26-17-14-18(24-9-23-17)27(10-25-14)19-16-15(12(31-19)8-13(28)29)32-20(33-16)11-6-4-3-5-7-11/h3-7,9-10,12,15-16,19-20H,2,8H2,1H3,(H,28,29)(H2,22,23,24,26,30).
What are the key properties of 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid?
2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid has a molecular weight of 454.44 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(ethylcarbamoylamino)purin-9-yl]-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetic acid is sourced from PubChem (CID 69302874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).