[9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C57H56N11O8+ — CID 58107564

About [9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 58107564) has the molecular formula C57H56N11O8+ and a molecular weight of 1023.14 g/mol. Its IUPAC name is [9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 58107564
• Molecular Formula: C57H56N11O8+
• Molecular Weight: 1023.14 g/mol
• Exact Mass: 1022.43
• IUPAC Name: [9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc2c(-c3cc(C(=O)NC(CCC(=O)CCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)C(=O)CCc4ccc(COc5nccc(N)n5)cc4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C57H55N11O8/c1-67(2)38-16-21-42-47(28-38)76-48-29-39(68(3)4)17-22-43(48)50(42)44-27-37(15-20-41(44)55(72)73)53(71)63-45(46(70)24-14-34-7-11-36(12-8-34)31-75-57-60-26-25-49(58)64-57)23-19-40(69)18-13-33-5-9-35(10-6-33)30-74-54-51-52(62-32-61-51)65-56(59)66-54/h5-12,15-17,20-22,25-29,32,45H,13-14,18-19,23-24,30-31H2,1-4H3,(H6-,58,59,60,61,62,63,64,65,66,71,72,73)/p+1
• InChIKey: YPVQRKDKHKSWQB-UHFFFAOYSA-O
• XLogP: 7.06
• TPSA: 270.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.14
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 58107564) is [9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3cc(C(=O)NC(CCC(=O)CCc4ccc(COc5nc(N)nc6nc[nH]c56)cc4)C(=O)CCc4ccc(COc5nccc(N)n5)cc4)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.

What is the InChIKey of [9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is YPVQRKDKHKSWQB-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H55N11O8/c1-67(2)38-16-21-42-47(28-38)76-48-29-39(68(3)4)17-22-43(48)50(42)44-27-37(15-20-41(44)55(72)73)53(71)63-45(46(70)24-14-34-7-11-36(12-8-34)31-75-57-60-26-25-49(58)64-57)23-19-40(69)18-13-33-5-9-35(10-6-33)30-74-54-51-52(62-32-61-51)65-56(59)66-54/h5-12,15-17,20-22,25-29,32,45H,13-14,18-19,23-24,30-31H2,1-4H3,(H6-,58,59,60,61,62,63,64,65,66,71,72,73)/p+1.

What are the key properties of [9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1023.14 g/mol, XLogP of 7.06, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[5-[[9-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1-[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]-3,7-dioxononan-4-yl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 58107564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).