3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol

C10H14N4O3S — CID 19791418

IUPAC3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol
SMILESCSc1ncnc2c1ncn2C(O)OCCCO
InChIInChI=1S/C10H14N4O3S/c1-18-9-7-8(11-5-12-9)14(6-13-7)10(16)17-4-2-3-15/h5-6,10,15-16H,2-4H2,1H3
InChIKeyZVBBUUFCAKGYIC-UHFFFAOYSA-N
MW270.31 g/mol
LogP0.40
Rot. Bonds6

About 3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol

3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol (PubChem CID 19791418) has the molecular formula C10H14N4O3S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol.

Molecular Properties

Compound Name3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol
PubChem CID19791418
Molecular FormulaC10H14N4O3S
Molecular Weight270.31 g/mol
Exact Mass270.08
IUPAC Name3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol
SMILESCSc1ncnc2c1ncn2C(O)OCCCO
InChIInChI=1S/C10H14N4O3S/c1-18-9-7-8(11-5-12-9)14(6-13-7)10(16)17-4-2-3-15/h5-6,10,15-16H,2-4H2,1H3
InChIKeyZVBBUUFCAKGYIC-UHFFFAOYSA-N
XLogP0.40
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol?
The IUPAC name of 3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol (CID 19791418) is 3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol.
What is the SMILES notation for 3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol?
The canonical SMILES for 3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol is CSc1ncnc2c1ncn2C(O)OCCCO.
What is the InChIKey of 3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol?
The InChIKey is ZVBBUUFCAKGYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3S/c1-18-9-7-8(11-5-12-9)14(6-13-7)10(16)17-4-2-3-15/h5-6,10,15-16H,2-4H2,1H3.
What are the key properties of 3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol?
3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol has a molecular weight of 270.31 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(6-methylsulfanylpurin-9-yl)methoxy]propan-1-ol is sourced from PubChem (CID 19791418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).