[(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate

C18H24N4O7 — CID 143936886

IUPAC[(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate
SMILESCC(=O)OC[C@@H](O[C@H](COC(C)=O)n1ccc2c(N)ncnc21)[C@H](C)OC(C)=O
InChIInChI=1S/C18H24N4O7/c1-10(28-13(4)25)15(7-26-11(2)23)29-16(8-27-12(3)24)22-6-5-14-17(19)20-9-21-18(14)22/h5-6,9-10,15-16H,7-8H2,1-4H3,(H2,19,20,21)/t10-,15+,16+/m0/s1
InChIKeyPQEKMYWIQUQEPG-AMKSKSKJSA-N
MW408.41 g/mol
LogP0.98
Rot. Bonds9

About [(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate

[(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate (PubChem CID 143936886) has the molecular formula C18H24N4O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate
PubChem CID143936886
Molecular FormulaC18H24N4O7
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Name[(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate
SMILESCC(=O)OC[C@@H](O[C@H](COC(C)=O)n1ccc2c(N)ncnc21)[C@H](C)OC(C)=O
InChIInChI=1S/C18H24N4O7/c1-10(28-13(4)25)15(7-26-11(2)23)29-16(8-27-12(3)24)22-6-5-14-17(19)20-9-21-18(14)22/h5-6,9-10,15-16H,7-8H2,1-4H3,(H2,19,20,21)/t10-,15+,16+/m0/s1
InChIKeyPQEKMYWIQUQEPG-AMKSKSKJSA-N
XLogP0.98
TPSA144.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.41
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate?
The IUPAC name of [(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate (CID 143936886) is [(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate.
What is the SMILES notation for [(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate?
The canonical SMILES for [(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate is CC(=O)OC[C@@H](O[C@H](COC(C)=O)n1ccc2c(N)ncnc21)[C@H](C)OC(C)=O.
What is the InChIKey of [(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate?
The InChIKey is PQEKMYWIQUQEPG-AMKSKSKJSA-N. The full InChI is InChI=1S/C18H24N4O7/c1-10(28-13(4)25)15(7-26-11(2)23)29-16(8-27-12(3)24)22-6-5-14-17(19)20-9-21-18(14)22/h5-6,9-10,15-16H,7-8H2,1-4H3,(H2,19,20,21)/t10-,15+,16+/m0/s1.
What are the key properties of [(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate?
[(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate has a molecular weight of 408.41 g/mol, XLogP of 0.98, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetyloxy-2-[(1R)-2-acetyloxy-1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butyl] acetate is sourced from PubChem (CID 143936886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).