6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one

C15H18N6OS — CID 130448224

IUPAC6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one
SMILESCCCc1nc(N)c2c(n1)n(Cc1ccnc(C)c1)c(=O)n2S
InChIInChI=1S/C15H18N6OS/c1-3-4-11-18-13(16)12-14(19-11)20(15(22)21(12)23)8-10-5-6-17-9(2)7-10/h5-7,23H,3-4,8H2,1-2H3,(H2,16,18,19)
InChIKeyDSWMQVLXVYJGDK-UHFFFAOYSA-N
MW330.42 g/mol
LogP1.57
Rot. Bonds4

About 6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one

6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one (PubChem CID 130448224) has the molecular formula C15H18N6OS and a molecular weight of 330.42 g/mol. Its IUPAC name is 6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one.

Molecular Properties

Compound Name6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one
PubChem CID130448224
Molecular FormulaC15H18N6OS
Molecular Weight330.42 g/mol
Exact Mass330.13
IUPAC Name6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one
SMILESCCCc1nc(N)c2c(n1)n(Cc1ccnc(C)c1)c(=O)n2S
InChIInChI=1S/C15H18N6OS/c1-3-4-11-18-13(16)12-14(19-11)20(15(22)21(12)23)8-10-5-6-17-9(2)7-10/h5-7,23H,3-4,8H2,1-2H3,(H2,16,18,19)
InChIKeyDSWMQVLXVYJGDK-UHFFFAOYSA-N
XLogP1.57
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one?
The IUPAC name of 6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one (CID 130448224) is 6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one.
What is the SMILES notation for 6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one?
The canonical SMILES for 6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one is CCCc1nc(N)c2c(n1)n(Cc1ccnc(C)c1)c(=O)n2S.
What is the InChIKey of 6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one?
The InChIKey is DSWMQVLXVYJGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6OS/c1-3-4-11-18-13(16)12-14(19-11)20(15(22)21(12)23)8-10-5-6-17-9(2)7-10/h5-7,23H,3-4,8H2,1-2H3,(H2,16,18,19).
What are the key properties of 6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one?
6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one has a molecular weight of 330.42 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(2-methyl-4-pyridinyl)methyl]-2-propyl-7-sulfanylpurin-8-one is sourced from PubChem (CID 130448224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).