methyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate

C8H9N3O3S — CID 141106412

IUPACmethyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate
SMILESCOS(=O)(=O)Cc1ncc2cc[nH]c2n1
InChIInChI=1S/C8H9N3O3S/c1-14-15(12,13)5-7-10-4-6-2-3-9-8(6)11-7/h2-4H,5H2,1H3,(H,9,10,11)
InChIKeyOCGGSVSWXXEXRN-UHFFFAOYSA-N
MW227.25 g/mol
LogP0.43
Rot. Bonds3

About methyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate

methyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate (PubChem CID 141106412) has the molecular formula C8H9N3O3S and a molecular weight of 227.25 g/mol. Its IUPAC name is methyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate.

Molecular Properties

Compound Namemethyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate
PubChem CID141106412
Molecular FormulaC8H9N3O3S
Molecular Weight227.25 g/mol
Exact Mass227.04
IUPAC Namemethyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate
SMILESCOS(=O)(=O)Cc1ncc2cc[nH]c2n1
InChIInChI=1S/C8H9N3O3S/c1-14-15(12,13)5-7-10-4-6-2-3-9-8(6)11-7/h2-4H,5H2,1H3,(H,9,10,11)
InChIKeyOCGGSVSWXXEXRN-UHFFFAOYSA-N
XLogP0.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine
CID 138608442
N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 118207021
2-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 54126427
butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
CID 141357362
2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 154364896
N-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 86810517
2-(1-propylsulfonyl-1,7-diazaspiro[3.4]octan-7-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 175750754
CID 87584548
CID 87584548
4-methylbenzenesulfonic acid;7H-pyrrolo[2,3-d]pyrimidine
CID 19087630
2-[6-(2-methylpropyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 164793781
5-ethyl-1H-pyrrolo[2,3-b]pyridine
CID 54231217
5,6-dimethoxy-1H-pyrrolo[2,3-b]pyridine
CID 74891232

Frequently Asked Questions

What is the IUPAC name of methyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate?
The IUPAC name of methyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate (CID 141106412) is methyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate.
What is the SMILES notation for methyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate?
The canonical SMILES for methyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate is COS(=O)(=O)Cc1ncc2cc[nH]c2n1.
What is the InChIKey of methyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate?
The InChIKey is OCGGSVSWXXEXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c1-14-15(12,13)5-7-10-4-6-2-3-9-8(6)11-7/h2-4H,5H2,1H3,(H,9,10,11).
What are the key properties of methyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate?
methyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate has a molecular weight of 227.25 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7H-pyrrolo[2,3-d]pyrimidin-2-ylmethanesulfonate is sourced from PubChem (CID 141106412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).