[3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate

C19H23ClN4O5 — CID 91131378

IUPAC[3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate
SMILESCCCCOC1C(COC(C)=O)OC(n2cc(C#N)c3c(Cl)ncnc32)C1OC
InChIInChI=1S/C19H23ClN4O5/c1-4-5-6-27-15-13(9-28-11(2)25)29-19(16(15)26-3)24-8-12(7-21)14-17(20)22-10-23-18(14)24/h8,10,13,15-16,19H,4-6,9H2,1-3H3
InChIKeyWVNTYUWJJRXBFU-UHFFFAOYSA-N
MW422.87 g/mol
LogP2.62
Rot. Bonds8

About [3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate

[3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate (PubChem CID 91131378) has the molecular formula C19H23ClN4O5 and a molecular weight of 422.87 g/mol. Its IUPAC name is [3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate
PubChem CID91131378
Molecular FormulaC19H23ClN4O5
Molecular Weight422.87 g/mol
Exact Mass422.14
IUPAC Name[3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate
SMILESCCCCOC1C(COC(C)=O)OC(n2cc(C#N)c3c(Cl)ncnc32)C1OC
InChIInChI=1S/C19H23ClN4O5/c1-4-5-6-27-15-13(9-28-11(2)25)29-19(16(15)26-3)24-8-12(7-21)14-17(20)22-10-23-18(14)24/h8,10,13,15-16,19H,4-6,9H2,1-3H3
InChIKeyWVNTYUWJJRXBFU-UHFFFAOYSA-N
XLogP2.62
TPSA108.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl acetate
CID 173079139
[(2R,3R,4R)-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioacetyl)oxy-4-methoxyoxolan-2-yl]methyl 2-deuterioacetate
CID 141246335
[(2R,3R,4R,5R)-3-acetyloxy-5-(6-chloropurin-9-yl)-4-methoxyoxolan-2-yl]methyl acetate
CID 10872718
[(4R,5R)-3,4-diacetyloxy-5-[5-cyano-4-(prop-2-ynylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methyl acetate
CID 86647759
6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine
CID 89338624
4-chloro-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 21140106
[3,4-dibenzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
CID 58935286
[(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 11227452
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-butoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10928045
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 102145311
[(2R,4S,5R)-4-benzoyloxy-5-(4-chloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] benzoate
CID 121391376

Frequently Asked Questions

What is the IUPAC name of [3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate?
The IUPAC name of [3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate (CID 91131378) is [3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate is CCCCOC1C(COC(C)=O)OC(n2cc(C#N)c3c(Cl)ncnc32)C1OC.
What is the InChIKey of [3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate?
The InChIKey is WVNTYUWJJRXBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O5/c1-4-5-6-27-15-13(9-28-11(2)25)29-19(16(15)26-3)24-8-12(7-21)14-17(20)22-10-23-18(14)24/h8,10,13,15-16,19H,4-6,9H2,1-3H3.
What are the key properties of [3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate?
[3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate has a molecular weight of 422.87 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butoxy-5-(4-chloro-5-cyanopyrrolo[2,3-d]pyrimidin-7-yl)-4-methoxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 91131378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).