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

C36H37N7O7 — CID 11399725

IUPAC2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
SMILESCCCCCCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccc(-c4ccccc4)cc3)OC21
InChIInChI=1S/C36H37N7O7/c1-2-3-4-8-17-38-36(46)42-30-27-31(40-20-39-30)43(21-41-27)33-29-28(26(48-33)19-47-32-25(34(44)45)12-9-18-37-32)49-35(50-29)24-15-13-23(14-16-24)22-10-6-5-7-11-22/h5-7,9-16,18,20-21,26,28-29,33,35H,2-4,8,17,19H2,1H3,(H,44,45)(H2,38,39,40,42,46)
InChIKeySZHOYACYKIGNHL-UHFFFAOYSA-N
MW679.73 g/mol
LogP5.75
Rot. Bonds13

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

2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 11399725) has the molecular formula C36H37N7O7 and a molecular weight of 679.73 g/mol. Its IUPAC name is 2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID11399725
Molecular FormulaC36H37N7O7
Molecular Weight679.73 g/mol
Exact Mass679.28
IUPAC Name2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
SMILESCCCCCCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccc(-c4ccccc4)cc3)OC21
InChIInChI=1S/C36H37N7O7/c1-2-3-4-8-17-38-36(46)42-30-27-31(40-20-39-30)43(21-41-27)33-29-28(26(48-33)19-47-32-25(34(44)45)12-9-18-37-32)49-35(50-29)24-15-13-23(14-16-24)22-10-6-5-7-11-22/h5-7,9-16,18,20-21,26,28-29,33,35H,2-4,8,17,19H2,1H3,(H,44,45)(H2,38,39,40,42,46)
InChIKeySZHOYACYKIGNHL-UHFFFAOYSA-N
XLogP5.75
TPSA171.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.73
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (CID 11399725) is 2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-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-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is CCCCCCNC(=O)Nc1ncnc2c1ncn2C1OC(COc2ncccc2C(=O)O)C2OC(c3ccc(-c4ccccc4)cc3)OC21.
What is the InChIKey of 2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is SZHOYACYKIGNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O7/c1-2-3-4-8-17-38-36(46)42-30-27-31(40-20-39-30)43(21-41-27)33-29-28(26(48-33)19-47-32-25(34(44)45)12-9-18-37-32)49-35(50-29)24-15-13-23(14-16-24)22-10-6-5-7-11-22/h5-7,9-16,18,20-21,26,28-29,33,35H,2-4,8,17,19H2,1H3,(H,44,45)(H2,38,39,40,42,46).
What are the key properties of 2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?
2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 679.73 g/mol, XLogP of 5.75, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-(hexylcarbamoylamino)purin-9-yl]-2-(4-phenylphenyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 11399725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).