2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione

C40H37N9O6 — CID 58107594

IUPAC2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione
SMILESNc1ccnc(OCc2ccc(CCC(=O)C(CCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)N3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C40H37N9O6/c41-33-19-20-43-40(46-33)55-22-27-11-7-25(8-12-27)14-18-32(51)31(49-37(52)29-3-1-2-4-30(29)38(49)53)17-16-28(50)15-13-24-5-9-26(10-6-24)21-54-36-34-35(45-23-44-34)47-39(42)48-36/h1-12,19-20,23,31H,13-18,21-22H2,(H2,41,43,46)(H3,42,44,45,47,48)
InChIKeyYFKFHJOSQYJMHJ-UHFFFAOYSA-N
MW739.79 g/mol
LogP4.61
Rot. Bonds17

About 2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione

2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione (PubChem CID 58107594) has the molecular formula C40H37N9O6 and a molecular weight of 739.79 g/mol. Its IUPAC name is 2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione
PubChem CID58107594
Molecular FormulaC40H37N9O6
Molecular Weight739.79 g/mol
Exact Mass739.29
IUPAC Name2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione
SMILESNc1ccnc(OCc2ccc(CCC(=O)C(CCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)N3C(=O)c4ccccc4C3=O)cc2)n1
InChIInChI=1S/C40H37N9O6/c41-33-19-20-43-40(46-33)55-22-27-11-7-25(8-12-27)14-18-32(51)31(49-37(52)29-3-1-2-4-30(29)38(49)53)17-16-28(50)15-13-24-5-9-26(10-6-24)21-54-36-34-35(45-23-44-34)47-39(42)48-36/h1-12,19-20,23,31H,13-18,21-22H2,(H2,41,43,46)(H3,42,44,45,47,48)
InChIKeyYFKFHJOSQYJMHJ-UHFFFAOYSA-N
XLogP4.61
TPSA222.26 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.79
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione (CID 58107594) is 2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione is Nc1ccnc(OCc2ccc(CCC(=O)C(CCC(=O)CCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)N3C(=O)c4ccccc4C3=O)cc2)n1.
What is the InChIKey of 2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione?
The InChIKey is YFKFHJOSQYJMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N9O6/c41-33-19-20-43-40(46-33)55-22-27-11-7-25(8-12-27)14-18-32(51)31(49-37(52)29-3-1-2-4-30(29)38(49)53)17-16-28(50)15-13-24-5-9-26(10-6-24)21-54-36-34-35(45-23-44-34)47-39(42)48-36/h1-12,19-20,23,31H,13-18,21-22H2,(H2,41,43,46)(H3,42,44,45,47,48).
What are the key properties of 2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione?
2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione has a molecular weight of 739.79 g/mol, XLogP of 4.61, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 58107594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).