(4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate

C15H16ClN3O5 — CID 175806613

IUPAC(4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate
SMILESCC(=O)OC1(Cl)COC(n2ccc3cncnc32)C1(C)OC(C)=O
InChIInChI=1S/C15H16ClN3O5/c1-9(20)23-14(3)13(22-7-15(14,16)24-10(2)21)19-5-4-11-6-17-8-18-12(11)19/h4-6,8,13H,7H2,1-3H3
InChIKeyPOZGYJGQJIKVSE-UHFFFAOYSA-N
MW353.76 g/mol
LogP1.78
Rot. Bonds3

About (4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate

(4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate (PubChem CID 175806613) has the molecular formula C15H16ClN3O5 and a molecular weight of 353.76 g/mol. Its IUPAC name is (4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate.

Molecular Properties

Compound Name(4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate
PubChem CID175806613
Molecular FormulaC15H16ClN3O5
Molecular Weight353.76 g/mol
Exact Mass353.08
IUPAC Name(4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate
SMILESCC(=O)OC1(Cl)COC(n2ccc3cncnc32)C1(C)OC(C)=O
InChIInChI=1S/C15H16ClN3O5/c1-9(20)23-14(3)13(22-7-15(14,16)24-10(2)21)19-5-4-11-6-17-8-18-12(11)19/h4-6,8,13H,7H2,1-3H3
InChIKeyPOZGYJGQJIKVSE-UHFFFAOYSA-N
XLogP1.78
TPSA92.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate?
The IUPAC name of (4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate (CID 175806613) is (4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate.
What is the SMILES notation for (4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate?
The canonical SMILES for (4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate is CC(=O)OC1(Cl)COC(n2ccc3cncnc32)C1(C)OC(C)=O.
What is the InChIKey of (4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate?
The InChIKey is POZGYJGQJIKVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O5/c1-9(20)23-14(3)13(22-7-15(14,16)24-10(2)21)19-5-4-11-6-17-8-18-12(11)19/h4-6,8,13H,7H2,1-3H3.
What are the key properties of (4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate?
(4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate has a molecular weight of 353.76 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-4-chloro-3-methyl-2-pyrrolo[2,3-d]pyrimidin-7-yloxolan-3-yl) acetate is sourced from PubChem (CID 175806613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).