6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine

C34H38N10O6 — CID 58596764

IUPAC6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine
SMILESNc1nc(OCc2ccc(COCCOC/C=C/COCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C34H38N10O6/c35-33-41-29-27(37-21-39-29)31(43-33)49-19-25-7-3-23(4-8-25)17-47-15-13-45-11-1-2-12-46-14-16-48-18-24-5-9-26(10-6-24)20-50-32-28-30(40-22-38-28)42-34(36)44-32/h1-10,21-22H,11-20H2,(H3,35,37,39,41,43)(H3,36,38,40,42,44)/b2-1+
InChIKeyYCLCYXFRDXLSMK-OWOJBTEDSA-N
MW682.74 g/mol
LogP3.66
Rot. Bonds20

About 6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine

6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine (PubChem CID 58596764) has the molecular formula C34H38N10O6 and a molecular weight of 682.74 g/mol. Its IUPAC name is 6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine.

Molecular Properties

Compound Name6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine
PubChem CID58596764
Molecular FormulaC34H38N10O6
Molecular Weight682.74 g/mol
Exact Mass682.30
IUPAC Name6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine
SMILESNc1nc(OCc2ccc(COCCOC/C=C/COCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)c2[nH]cnc2n1
InChIInChI=1S/C34H38N10O6/c35-33-41-29-27(37-21-39-29)31(43-33)49-19-25-7-3-23(4-8-25)17-47-15-13-45-11-1-2-12-46-14-16-48-18-24-5-9-26(10-6-24)20-50-32-28-30(40-22-38-28)42-34(36)44-32/h1-10,21-22H,11-20H2,(H3,35,37,39,41,43)(H3,36,38,40,42,44)/b2-1+
InChIKeyYCLCYXFRDXLSMK-OWOJBTEDSA-N
XLogP3.66
TPSA216.34 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.74
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine?
The IUPAC name of 6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine (CID 58596764) is 6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine.
What is the SMILES notation for 6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine?
The canonical SMILES for 6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine is Nc1nc(OCc2ccc(COCCOC/C=C/COCCOCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)c2[nH]cnc2n1.
What is the InChIKey of 6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine?
The InChIKey is YCLCYXFRDXLSMK-OWOJBTEDSA-N. The full InChI is InChI=1S/C34H38N10O6/c35-33-41-29-27(37-21-39-29)31(43-33)49-19-25-7-3-23(4-8-25)17-47-15-13-45-11-1-2-12-46-14-16-48-18-24-5-9-26(10-6-24)20-50-32-28-30(40-22-38-28)42-34(36)44-32/h1-10,21-22H,11-20H2,(H3,35,37,39,41,43)(H3,36,38,40,42,44)/b2-1+.
What are the key properties of 6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine?
6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine has a molecular weight of 682.74 g/mol, XLogP of 3.66, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-[(E)-4-[2-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methoxy]ethoxy]but-2-enoxy]ethoxymethyl]phenyl]methoxy]-7H-purin-2-amine is sourced from PubChem (CID 58596764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).