2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole

C51H63N11O4 — CID 158324161

About 2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole

2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole (PubChem CID 158324161) has the molecular formula C51H63N11O4 and a molecular weight of 894.14 g/mol. Its IUPAC name is 2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole.

Molecular Properties

• Compound Name: 2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole
• PubChem CID: 158324161
• Molecular Formula: C51H63N11O4
• Molecular Weight: 894.14 g/mol
• Exact Mass: 893.51
• IUPAC Name: 2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole
• SMILES: CC.CC.CC.CC.Cc1ncnc2c1ncn2COCCn1c2ccccc2c2ccccc21.Nc1ncnc2c1ncn2C1OC(Cn2c3ccccc3c3ccccc32)C(O)C1O
• InChI: InChI=1S/C22H20N6O3.C21H19N5O.4C2H6/c23-20-17-21(25-10-24-20)28(11-26-17)22-19(30)18(29)16(31-22)9-27-14-7-3-1-5-12(14)13-6-2-4-8-15(13)27;1-15-20-21(23-12-22-15)25(13-24-20)14-27-11-10-26-18-8-4-2-6-16(18)17-7-3-5-9-19(17)26;4*1-2/h1-8,10-11,16,18-19,22,29-30H,9H2,(H2,23,24,25);2-9,12-13H,10-11,14H2,1H3;4*1-2H3
• InChIKey: GPFBAFMFAAUEAQ-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 182.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.14
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole?

The IUPAC name of 2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole (CID 158324161) is 2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole.

What is the SMILES notation for 2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole?

The canonical SMILES for 2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole is CC.CC.CC.CC.Cc1ncnc2c1ncn2COCCn1c2ccccc2c2ccccc21.Nc1ncnc2c1ncn2C1OC(Cn2c3ccccc3c3ccccc32)C(O)C1O.

What is the InChIKey of 2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole?

The InChIKey is GPFBAFMFAAUEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3.C21H19N5O.4C2H6/c23-20-17-21(25-10-24-20)28(11-26-17)22-19(30)18(29)16(31-22)9-27-14-7-3-1-5-12(14)13-6-2-4-8-15(13)27;1-15-20-21(23-12-22-15)25(13-24-20)14-27-11-10-26-18-8-4-2-6-16(18)17-7-3-5-9-19(17)26;4*1-2/h1-8,10-11,16,18-19,22,29-30H,9H2,(H2,23,24,25);2-9,12-13H,10-11,14H2,1H3;4*1-2H3.

What are the key properties of 2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole?

2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole has a molecular weight of 894.14 g/mol, XLogP of 9.86, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-aminopurin-9-yl)-5-(carbazol-9-ylmethyl)oxolane-3,4-diol;ethane;9-[2-[(6-methylpurin-9-yl)methoxy]ethyl]carbazole is sourced from PubChem (CID 158324161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).