[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate

C26H36N5O9PS — CID 53246344

IUPAC[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
SMILESCOc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OCP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)cc1
InChIInChI=1S/C26H36N5O9PS/c1-16(2)24(32)36-13-39-41(34,40-14-37-25(33)17(3)4)15-38-18(5)11-31-12-28-21-22(31)29-26(27)30-23(21)42-20-9-7-19(35-6)8-10-20/h7-10,12,16-18H,11,13-15H2,1-6H3,(H2,27,29,30)
InChIKeyHTQXIYPGYWOACE-UHFFFAOYSA-N
MW625.64 g/mol
LogP4.47
Rot. Bonds16

About [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate

[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate (PubChem CID 53246344) has the molecular formula C26H36N5O9PS and a molecular weight of 625.64 g/mol. Its IUPAC name is [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
PubChem CID53246344
Molecular FormulaC26H36N5O9PS
Molecular Weight625.64 g/mol
Exact Mass625.20
IUPAC Name[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
SMILESCOc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OCP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)cc1
InChIInChI=1S/C26H36N5O9PS/c1-16(2)24(32)36-13-39-41(34,40-14-37-25(33)17(3)4)15-38-18(5)11-31-12-28-21-22(31)29-26(27)30-23(21)42-20-9-7-19(35-6)8-10-20/h7-10,12,16-18H,11,13-15H2,1-6H3,(H2,27,29,30)
InChIKeyHTQXIYPGYWOACE-UHFFFAOYSA-N
XLogP4.47
TPSA176.21 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.64
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?
The IUPAC name of [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate (CID 53246344) is [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate is COc1ccc(Sc2nc(N)nc3c2ncn3CC(C)OCP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)cc1.
What is the InChIKey of [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?
The InChIKey is HTQXIYPGYWOACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N5O9PS/c1-16(2)24(32)36-13-39-41(34,40-14-37-25(33)17(3)4)15-38-18(5)11-31-12-28-21-22(31)29-26(27)30-23(21)42-20-9-7-19(35-6)8-10-20/h7-10,12,16-18H,11,13-15H2,1-6H3,(H2,27,29,30).
What are the key properties of [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate?
[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate has a molecular weight of 625.64 g/mol, XLogP of 4.47, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 53246344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).