[(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate

C14H15ClFN3O3 — CID 89227745

IUPAC[(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](C)[C@H](n2cc(F)c3c(Cl)ncnc32)O1
InChIInChI=1S/C14H15ClFN3O3/c1-7-3-9(5-21-8(2)20)22-14(7)19-4-10(16)11-12(15)17-6-18-13(11)19/h4,6-7,9,14H,3,5H2,1-2H3/t7-,9-,14+/m0/s1
InChIKeyBVKWNXGYBKFTRM-DKYNEUFISA-N
MW327.74 g/mol
LogP2.71
Rot. Bonds3

About [(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate

[(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate (PubChem CID 89227745) has the molecular formula C14H15ClFN3O3 and a molecular weight of 327.74 g/mol. Its IUPAC name is [(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate
PubChem CID89227745
Molecular FormulaC14H15ClFN3O3
Molecular Weight327.74 g/mol
Exact Mass327.08
IUPAC Name[(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](C)[C@H](n2cc(F)c3c(Cl)ncnc32)O1
InChIInChI=1S/C14H15ClFN3O3/c1-7-3-9(5-21-8(2)20)22-14(7)19-4-10(16)11-12(15)17-6-18-13(11)19/h4,6-7,9,14H,3,5H2,1-2H3/t7-,9-,14+/m0/s1
InChIKeyBVKWNXGYBKFTRM-DKYNEUFISA-N
XLogP2.71
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate (CID 89227745) is [(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](C)[C@H](n2cc(F)c3c(Cl)ncnc32)O1.
What is the InChIKey of [(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate?
The InChIKey is BVKWNXGYBKFTRM-DKYNEUFISA-N. The full InChI is InChI=1S/C14H15ClFN3O3/c1-7-3-9(5-21-8(2)20)22-14(7)19-4-10(16)11-12(15)17-6-18-13(11)19/h4,6-7,9,14H,3,5H2,1-2H3/t7-,9-,14+/m0/s1.
What are the key properties of [(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate?
[(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate has a molecular weight of 327.74 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 89227745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).