3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate

C18H27N5O5S — CID 67885167

IUPAC3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate
SMILESCSc1nc(N)nc2c1ncn2C(OCCCOC(=O)C(C)C)OC(=O)C(C)C
InChIInChI=1S/C18H27N5O5S/c1-10(2)15(24)26-7-6-8-27-18(28-16(25)11(3)4)23-9-20-12-13(23)21-17(19)22-14(12)29-5/h9-11,18H,6-8H2,1-5H3,(H2,19,21,22)
InChIKeyVYRPIPCKXXXTDE-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.39
Rot. Bonds10

About 3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate

3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate (PubChem CID 67885167) has the molecular formula C18H27N5O5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate.

Molecular Properties

Compound Name3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate
PubChem CID67885167
Molecular FormulaC18H27N5O5S
Molecular Weight425.51 g/mol
Exact Mass425.17
IUPAC Name3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate
SMILESCSc1nc(N)nc2c1ncn2C(OCCCOC(=O)C(C)C)OC(=O)C(C)C
InChIInChI=1S/C18H27N5O5S/c1-10(2)15(24)26-7-6-8-27-18(28-16(25)11(3)4)23-9-20-12-13(23)21-17(19)22-14(12)29-5/h9-11,18H,6-8H2,1-5H3,(H2,19,21,22)
InChIKeyVYRPIPCKXXXTDE-UHFFFAOYSA-N
XLogP2.39
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate?
The IUPAC name of 3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate (CID 67885167) is 3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate.
What is the SMILES notation for 3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate?
The canonical SMILES for 3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate is CSc1nc(N)nc2c1ncn2C(OCCCOC(=O)C(C)C)OC(=O)C(C)C.
What is the InChIKey of 3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate?
The InChIKey is VYRPIPCKXXXTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5S/c1-10(2)15(24)26-7-6-8-27-18(28-16(25)11(3)4)23-9-20-12-13(23)21-17(19)22-14(12)29-5/h9-11,18H,6-8H2,1-5H3,(H2,19,21,22).
What are the key properties of 3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate?
3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate has a molecular weight of 425.51 g/mol, XLogP of 2.39, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-6-methylsulfanylpurin-9-yl)-(2-methylpropanoyloxy)methoxy]propyl 2-methylpropanoate is sourced from PubChem (CID 67885167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).