[9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C40H46N8O9P+ — CID 18336771

About [9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 18336771) has the molecular formula C40H46N8O9P+ and a molecular weight of 813.83 g/mol. Its IUPAC name is [9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 18336771
• Molecular Formula: C40H46N8O9P+
• Molecular Weight: 813.83 g/mol
• Exact Mass: 813.31
• IUPAC Name: [9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: COCC1OC(n2nc(CCCNC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)c3)c3c(N)ncnc32)CC1OP(C)(=O)O
• InChI: InChI=1S/C40H45N8O9P/c1-46(2)23-10-13-26-30(17-23)55-31-18-24(47(3)4)11-14-27(31)35(26)28-16-22(9-12-25(28)40(50)51)39(49)42-15-7-8-29-36-37(41)43-21-44-38(36)48(45-29)34-19-32(57-58(6,52)53)33(56-34)20-54-5/h9-14,16-18,21,32-34H,7-8,15,19-20H2,1-6H3,(H4-,41,42,43,44,45,49,50,51,52,53)/p+1
• InChIKey: GUQJJAQPRQDXMY-UHFFFAOYSA-O
• XLogP: 4.22
• TPSA: 220.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.83
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'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-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 18336771) is [9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is COCC1OC(n2nc(CCCNC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=[N+](C)C)cc-5oc5cc(N(C)C)ccc45)c3)c3c(N)ncnc32)CC1OP(C)(=O)O.

What is the InChIKey of [9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is GUQJJAQPRQDXMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H45N8O9P/c1-46(2)23-10-13-26-30(17-23)55-31-18-24(47(3)4)11-14-27(31)35(26)28-16-22(9-12-25(28)40(50)51)39(49)42-15-7-8-29-36-37(41)43-21-44-38(36)48(45-29)34-19-32(57-58(6,52)53)33(56-34)20-54-5/h9-14,16-18,21,32-34H,7-8,15,19-20H2,1-6H3,(H4-,41,42,43,44,45,49,50,51,52,53)/p+1.

What are the key properties of [9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 813.83 g/mol, XLogP of 4.22, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[5-[3-[4-amino-1-[4-[hydroxy(methyl)phosphoryl]oxy-5-(methoxymethyl)oxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 18336771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).