6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate

C51H56N14O15 — CID 159842514

About 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate

6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 159842514) has the molecular formula C51H56N14O15 and a molecular weight of 1105.09 g/mol. Its IUPAC name is 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

• Compound Name: 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
• PubChem CID: 159842514
• Molecular Formula: C51H56N14O15
• Molecular Weight: 1105.09 g/mol
• Exact Mass: 1104.40
• IUPAC Name: 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
• SMILES: COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)CCN4C(=O)C=CC4=O)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN)cc3)c2n1.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C24H26N6O6.C16H20N6O3.C11H10N2O6/c1-35-12-13-36-23-27-21(25)20-22(28-23)30(24(34)26-20)14-16-4-2-15(3-5-16)6-7-17(31)10-11-29-18(32)8-9-19(29)33;1-24-6-7-25-15-20-13(18)12-14(21-15)22(16(23)19-12)9-11-4-2-10(8-17)3-5-11;14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17/h2-5,8-9H,6-7,10-14H2,1H3,(H,26,34)(H2,25,27,28);2-5H,6-9,17H2,1H3,(H,19,23)(H2,18,20,21);1-2H,3-6H2
• InChIKey: NOVZNBJEGNPMTR-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 397.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.09
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

The IUPAC name of 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 159842514) is 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate.

What is the SMILES notation for 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

The canonical SMILES for 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate is COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CCC(=O)CCN4C(=O)C=CC4=O)cc3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(CN)cc3)c2n1.O=C(CCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O.

What is the InChIKey of 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

The InChIKey is NOVZNBJEGNPMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O6.C16H20N6O3.C11H10N2O6/c1-35-12-13-36-23-27-21(25)20-22(28-23)30(24(34)26-20)14-16-4-2-15(3-5-16)6-7-17(31)10-11-29-18(32)8-9-19(29)33;1-24-6-7-25-15-20-13(18)12-14(21-15)22(16(23)19-12)9-11-4-2-10(8-17)3-5-11;14-7-1-2-8(15)12(7)6-5-11(18)19-13-9(16)3-4-10(13)17/h2-5,8-9H,6-7,10-14H2,1H3,(H,26,34)(H2,25,27,28);2-5H,6-9,17H2,1H3,(H,19,23)(H2,18,20,21);1-2H,3-6H2.

What are the key properties of 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?

6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 1105.09 g/mol, XLogP of -0.27, 23 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-9-[[4-(aminomethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;1-[5-[4-[[6-amino-2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]phenyl]-3-oxopentyl]pyrrole-2,5-dione;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 159842514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).