4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C40H44N8O9P- — CID 18336770

IUPAC4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCOCC1OC(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-]
InChIInChI=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
InChIKeyGUQJJAQPRQDXMY-UHFFFAOYSA-M
MW811.81 g/mol
LogP2.25
Rot. Bonds13

About 4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 18336770) has the molecular formula C40H44N8O9P- and a molecular weight of 811.81 g/mol. Its IUPAC name is 4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Name4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID18336770
Molecular FormulaC40H44N8O9P-
Molecular Weight811.81 g/mol
Exact Mass811.30
IUPAC Name4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCOCC1OC(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-]
InChIInChI=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
InChIKeyGUQJJAQPRQDXMY-UHFFFAOYSA-M
XLogP2.25
TPSA226.06 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.81
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 18336770) is 4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for 4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for 4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate 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 4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is GUQJJAQPRQDXMY-UHFFFAOYSA-M. 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 4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 811.81 g/mol, XLogP of 2.25, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-amino-1-[5-(methoxymethyl)-4-[methyl(oxido)phosphoryl]oxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-3-yl]propylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 18336770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).