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

C32H38InN7O7 — CID 154104965

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

2-[[2-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 154104965) has the molecular formula C32H38InN7O7 and a molecular weight of 747.52 g/mol. Its IUPAC name is 2-[[2-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
• PubChem CID: 154104965
• Molecular Formula: C32H38InN7O7
• Molecular Weight: 747.52 g/mol
• Exact Mass: 747.19
• IUPAC Name: 2-[[2-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid
• SMILES: CCCCCCC[InH]CC1OC2C(COc3ncccc3C(=O)O)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1
• InChI: InChI=1S/C25H22N7O7.C7H15.In.H/c1-13-37-18-16(10-36-22-15(24(33)34)8-5-9-26-22)39-23(19(18)38-13)32-12-29-17-20(27-11-28-21(17)32)31-25(35)30-14-6-3-2-4-7-14;1-3-5-7-6-4-2;;/h2-9,11-13,16,18-19,23H,1,10H2,(H,33,34)(H2,27,28,30,31,35);1,3-7H2,2H3
• InChIKey: ZRSJMAOKSRJOHT-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 171.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.52
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)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-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid (CID 154104965) is 2-[[2-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)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-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)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-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid is CCCCCCC[InH]CC1OC2C(COc3ncccc3C(=O)O)OC(n3cnc4c(NC(=O)Nc5ccccc5)ncnc43)C2O1.

What is the InChIKey of 2-[[2-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?

The InChIKey is ZRSJMAOKSRJOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N7O7.C7H15.In.H/c1-13-37-18-16(10-36-22-15(24(33)34)8-5-9-26-22)39-23(19(18)38-13)32-12-29-17-20(27-11-28-21(17)32)31-25(35)30-14-6-3-2-4-7-14;1-3-5-7-6-4-2;;/h2-9,11-13,16,18-19,23H,1,10H2,(H,33,34)(H2,27,28,30,31,35);1,3-7H2,2H3;;.

What are the key properties of 2-[[2-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]pyridine-3-carboxylic acid?

2-[[2-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)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 747.52 g/mol, XLogP of 4.89, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(heptylindiganylmethyl)-4-[6-(phenylcarbamoylamino)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 154104965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).