2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid

C31H32N8O8 — CID 11411152

IUPAC2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
SMILESCC(=O)Nc1ccc(C2OC3C(COc4ncccc4C(=O)O)OC(n4cnc5c(NC(=O)NC6CCCC6)ncnc54)C3O2)cc1
InChIInChI=1S/C31H32N8O8/c1-16(40)36-19-10-8-17(9-11-19)30-46-23-21(13-44-27-20(29(41)42)7-4-12-32-27)45-28(24(23)47-30)39-15-35-22-25(33-14-34-26(22)39)38-31(43)37-18-5-2-3-6-18/h4,7-12,14-15,18,21,23-24,28,30H,2-3,5-6,13H2,1H3,(H,36,40)(H,41,42)(H2,33,34,37,38,43)
InChIKeyIFGSARSBEKZBSO-UHFFFAOYSA-N
MW644.65 g/mol
LogP3.40
Rot. Bonds9

About 2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid

2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 11411152) has the molecular formula C31H32N8O8 and a molecular weight of 644.65 g/mol. Its IUPAC name is 2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID11411152
Molecular FormulaC31H32N8O8
Molecular Weight644.65 g/mol
Exact Mass644.23
IUPAC Name2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
SMILESCC(=O)Nc1ccc(C2OC3C(COc4ncccc4C(=O)O)OC(n4cnc5c(NC(=O)NC6CCCC6)ncnc54)C3O2)cc1
InChIInChI=1S/C31H32N8O8/c1-16(40)36-19-10-8-17(9-11-19)30-46-23-21(13-44-27-20(29(41)42)7-4-12-32-27)45-28(24(23)47-30)39-15-35-22-25(33-14-34-26(22)39)38-31(43)37-18-5-2-3-6-18/h4,7-12,14-15,18,21,23-24,28,30H,2-3,5-6,13H2,1H3,(H,36,40)(H,41,42)(H2,33,34,37,38,43)
InChIKeyIFGSARSBEKZBSO-UHFFFAOYSA-N
XLogP3.40
TPSA200.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (CID 11411152) is 2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is CC(=O)Nc1ccc(C2OC3C(COc4ncccc4C(=O)O)OC(n4cnc5c(NC(=O)NC6CCCC6)ncnc54)C3O2)cc1.
What is the InChIKey of 2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is IFGSARSBEKZBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O8/c1-16(40)36-19-10-8-17(9-11-19)30-46-23-21(13-44-27-20(29(41)42)7-4-12-32-27)45-28(24(23)47-30)39-15-35-22-25(33-14-34-26(22)39)38-31(43)37-18-5-2-3-6-18/h4,7-12,14-15,18,21,23-24,28,30H,2-3,5-6,13H2,1H3,(H,36,40)(H,41,42)(H2,33,34,37,38,43).
What are the key properties of 2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 644.65 g/mol, XLogP of 3.40, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-acetamidophenyl)-4-[6-(cyclopentylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 11411152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).