[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate

C26H36N5O11PS — CID 89048794

IUPAC[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate
SMILESCCCC(=O)OCOOP(=O)(COC(C)Cn1cnc2c(Sc3ccc(OC)cc3)nc(N)nc21)OOCOC(=O)CCC
InChIInChI=1S/C26H36N5O11PS/c1-5-7-21(32)36-15-39-41-43(34,42-40-16-37-22(33)8-6-2)17-38-18(3)13-31-14-28-23-24(31)29-26(27)30-25(23)44-20-11-9-19(35-4)10-12-20/h9-12,14,18H,5-8,13,15-17H2,1-4H3,(H2,27,29,30)
InChIKeyPYLDDIXYBHEJIF-UHFFFAOYSA-N
MW657.64 g/mol
LogP4.62
Rot. Bonds20

About [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate

[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate (PubChem CID 89048794) has the molecular formula C26H36N5O11PS and a molecular weight of 657.64 g/mol. Its IUPAC name is [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate.

Molecular Properties

Compound Name[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate
PubChem CID89048794
Molecular FormulaC26H36N5O11PS
Molecular Weight657.64 g/mol
Exact Mass657.19
IUPAC Name[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate
SMILESCCCC(=O)OCOOP(=O)(COC(C)Cn1cnc2c(Sc3ccc(OC)cc3)nc(N)nc21)OOCOC(=O)CCC
InChIInChI=1S/C26H36N5O11PS/c1-5-7-21(32)36-15-39-41-43(34,42-40-16-37-22(33)8-6-2)17-38-18(3)13-31-14-28-23-24(31)29-26(27)30-25(23)44-20-11-9-19(35-4)10-12-20/h9-12,14,18H,5-8,13,15-17H2,1-4H3,(H2,27,29,30)
InChIKeyPYLDDIXYBHEJIF-UHFFFAOYSA-N
XLogP4.62
TPSA194.67 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate?
The IUPAC name of [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate (CID 89048794) is [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate.
What is the SMILES notation for [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate?
The canonical SMILES for [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate is CCCC(=O)OCOOP(=O)(COC(C)Cn1cnc2c(Sc3ccc(OC)cc3)nc(N)nc21)OOCOC(=O)CCC.
What is the InChIKey of [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate?
The InChIKey is PYLDDIXYBHEJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N5O11PS/c1-5-7-21(32)36-15-39-41-43(34,42-40-16-37-22(33)8-6-2)17-38-18(3)13-31-14-28-23-24(31)29-26(27)30-25(23)44-20-11-9-19(35-4)10-12-20/h9-12,14,18H,5-8,13,15-17H2,1-4H3,(H2,27,29,30).
What are the key properties of [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate?
[1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate has a molecular weight of 657.64 g/mol, XLogP of 4.62, 20 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-6-(4-methoxyphenyl)sulfanylpurin-9-yl]propan-2-yloxymethyl-(butanoyloxymethylperoxy)phosphoryl]peroxymethyl butanoate is sourced from PubChem (CID 89048794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).