4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid

C28H28N6O7 — CID 163641516

IUPAC4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid
SMILESCC1(C)OC2C(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)OCC2(CCOc2ccc(C(=O)O)cc2)O1
InChIInChI=1S/C28H28N6O7/c1-27(2)40-21-24(39-14-28(21,41-27)12-13-38-19-10-8-17(9-11-19)25(35)36)34-16-31-20-22(29-15-30-23(20)34)33-26(37)32-18-6-4-3-5-7-18/h3-11,15-16,21,24H,12-14H2,1-2H3,(H,35,36)(H2,29,30,32,33,37)
InChIKeyIEQYSJLQNOURDB-UHFFFAOYSA-N
MW560.57 g/mol
LogP4.06
Rot. Bonds8

About 4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid

4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid (PubChem CID 163641516) has the molecular formula C28H28N6O7 and a molecular weight of 560.57 g/mol. Its IUPAC name is 4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid
PubChem CID163641516
Molecular FormulaC28H28N6O7
Molecular Weight560.57 g/mol
Exact Mass560.20
IUPAC Name4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid
SMILESCC1(C)OC2C(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)OCC2(CCOc2ccc(C(=O)O)cc2)O1
InChIInChI=1S/C28H28N6O7/c1-27(2)40-21-24(39-14-28(21,41-27)12-13-38-19-10-8-17(9-11-19)25(35)36)34-16-31-20-22(29-15-30-23(20)34)33-26(37)32-18-6-4-3-5-7-18/h3-11,15-16,21,24H,12-14H2,1-2H3,(H,35,36)(H2,29,30,32,33,37)
InChIKeyIEQYSJLQNOURDB-UHFFFAOYSA-N
XLogP4.06
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid with MolForge

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Related Compounds

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
2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid
CID 11341793
1-[9-[(4R,6R)-2,2-dimethyl-6-[(methylcarbamoylamino)methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 70880623
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-phenylurea
CID 78064206
N-[9-[(1S,3R,4R,5S)-4-hydroxy-1-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]purin-6-yl]benzamide
CID 10971004
[(2R,3R,4R,5R)-2-(azidomethyl)-4-benzoyloxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-3-yl] benzoate
CID 71469619
6-chloro-2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-5-fluoropyridine-3-carboxylic acid;5-chloro-6-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid;1-[9-[6-[(3-hydroxy-2-pyridinyl)oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 159563535
N-methylsulfanyl-[5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]boronamidic acid
CID 143041547
benzyl-[[(2R,4S,5R)-3,4-dihydroxy-5-[6-(phenylcarbamoylamino)purin-9-yl]oxolan-2-yl]methoxy]phosphinic acid
CID 59812693
2-[[(2S,3aR)-6-[6-(ethylcarbamoylamino)purin-9-yl]-2-(2-phenylethenyl)-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]-methoxymethyl]pyridine-3-carboxylic acid
CID 91170021
[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl] N-phenylcarbamate
CID 66842606
N-[9-[(3aR,4R,6R,6aR)-6-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 130418827

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid (CID 163641516) is 4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid is CC1(C)OC2C(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)OCC2(CCOc2ccc(C(=O)O)cc2)O1.
What is the InChIKey of 4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid?
The InChIKey is IEQYSJLQNOURDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O7/c1-27(2)40-21-24(39-14-28(21,41-27)12-13-38-19-10-8-17(9-11-19)25(35)36)34-16-31-20-22(29-15-30-23(20)34)33-26(37)32-18-6-4-3-5-7-18/h3-11,15-16,21,24H,12-14H2,1-2H3,(H,35,36)(H2,29,30,32,33,37).
What are the key properties of 4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid?
4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid has a molecular weight of 560.57 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,2-dimethyl-6-[6-(phenylcarbamoylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-3a-yl]ethoxy]benzoic acid is sourced from PubChem (CID 163641516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).