ethyl (9-methylpurin-6-yl)sulfanylformate

C9H10N4O2S — CID 91623120

IUPACethyl (9-methylpurin-6-yl)sulfanylformate
SMILESCCOC(=O)Sc1ncnc2c1ncn2C
InChIInChI=1S/C9H10N4O2S/c1-3-15-9(14)16-8-6-7(10-4-11-8)13(2)5-12-6/h4-5H,3H2,1-2H3
InChIKeyJPIJHXPORIYPJX-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.61
Rot. Bonds2

About ethyl (9-methylpurin-6-yl)sulfanylformate

ethyl (9-methylpurin-6-yl)sulfanylformate (PubChem CID 91623120) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is ethyl (9-methylpurin-6-yl)sulfanylformate.

Molecular Properties

Compound Nameethyl (9-methylpurin-6-yl)sulfanylformate
PubChem CID91623120
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC Nameethyl (9-methylpurin-6-yl)sulfanylformate
SMILESCCOC(=O)Sc1ncnc2c1ncn2C
InChIInChI=1S/C9H10N4O2S/c1-3-15-9(14)16-8-6-7(10-4-11-8)13(2)5-12-6/h4-5H,3H2,1-2H3
InChIKeyJPIJHXPORIYPJX-UHFFFAOYSA-N
XLogP1.61
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (9-methylpurin-6-yl)sulfanylformate?
The IUPAC name of ethyl (9-methylpurin-6-yl)sulfanylformate (CID 91623120) is ethyl (9-methylpurin-6-yl)sulfanylformate.
What is the SMILES notation for ethyl (9-methylpurin-6-yl)sulfanylformate?
The canonical SMILES for ethyl (9-methylpurin-6-yl)sulfanylformate is CCOC(=O)Sc1ncnc2c1ncn2C.
What is the InChIKey of ethyl (9-methylpurin-6-yl)sulfanylformate?
The InChIKey is JPIJHXPORIYPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-3-15-9(14)16-8-6-7(10-4-11-8)13(2)5-12-6/h4-5H,3H2,1-2H3.
What are the key properties of ethyl (9-methylpurin-6-yl)sulfanylformate?
ethyl (9-methylpurin-6-yl)sulfanylformate has a molecular weight of 238.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9-methylpurin-6-yl)sulfanylformate is sourced from PubChem (CID 91623120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).