ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate

C12H14ClN3O4 — CID 171897622

IUPACethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C12H14ClN3O4/c1-2-20-8(18)3-7(17)11(19)6-4-14-10-9(6)15-5-16-12(10)13/h4-5,7,11,14,17,19H,2-3H2,1H3
InChIKeyOYICKUIGQMGHJF-UHFFFAOYSA-N
MW299.71 g/mol
LogP0.96
Rot. Bonds5

About ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate

ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate (PubChem CID 171897622) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate
PubChem CID171897622
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Nameethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate
SMILESCCOC(=O)CC(O)C(O)c1c[nH]c2c(Cl)ncnc12
InChIInChI=1S/C12H14ClN3O4/c1-2-20-8(18)3-7(17)11(19)6-4-14-10-9(6)15-5-16-12(10)13/h4-5,7,11,14,17,19H,2-3H2,1H3
InChIKeyOYICKUIGQMGHJF-UHFFFAOYSA-N
XLogP0.96
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanamide
CID 171899414
N-[4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutyl]acetamide
CID 171883289
ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)but-3-ynoate
CID 170471473
ethyl 3,4-dihydroxy-4-(4-methyl-6-oxo-1H-pyridin-3-yl)butanoate
CID 171897173
ethyl 4-(2-amino-5-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897021
ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171896863
ethyl 4-(4-chloro-2-fluoro-5-methylphenyl)-3,4-dihydroxybutanoate
CID 171897230
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
ethyl 4-(5-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897024
3-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)-5-methylpyridine-2-carboxylic acid
CID 171897836
ethyl 4-(3,5-dichloro-2-pyridinyl)-3,4-dihydroxybutanoate
CID 171897131
ethyl 3,4-dihydroxy-4-(5-hydroxypyrimidin-2-yl)butanoate
CID 171896844

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate?
The IUPAC name of ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate (CID 171897622) is ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate?
The canonical SMILES for ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate is CCOC(=O)CC(O)C(O)c1c[nH]c2c(Cl)ncnc12.
What is the InChIKey of ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate?
The InChIKey is OYICKUIGQMGHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-2-20-8(18)3-7(17)11(19)6-4-14-10-9(6)15-5-16-12(10)13/h4-5,7,11,14,17,19H,2-3H2,1H3.
What are the key properties of ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate?
ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate has a molecular weight of 299.71 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chloro-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-3,4-dihydroxybutanoate is sourced from PubChem (CID 171897622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).