[(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate

C16H18N4O4 — CID 89101634

IUPAC[(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate
SMILESC#C[C@@]1(O)[C@H](OC(=O)C(C)C)CO[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C16H18N4O4/c1-4-16(22)11(24-14(21)9(2)3)7-23-15(16)20-6-5-10-12(17)18-8-19-13(10)20/h1,5-6,8-9,11,15,22H,7H2,2-3H3,(H2,17,18,19)/t11-,15-,16-/m1/s1
InChIKeyTXPUOBMSXJCURB-HFBAOOFYSA-N
MW330.34 g/mol
LogP0.47
Rot. Bonds3

About [(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate

[(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate (PubChem CID 89101634) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is [(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate
PubChem CID89101634
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name[(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate
SMILESC#C[C@@]1(O)[C@H](OC(=O)C(C)C)CO[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C16H18N4O4/c1-4-16(22)11(24-14(21)9(2)3)7-23-15(16)20-6-5-10-12(17)18-8-19-13(10)20/h1,5-6,8-9,11,15,22H,7H2,2-3H3,(H2,17,18,19)/t11-,15-,16-/m1/s1
InChIKeyTXPUOBMSXJCURB-HFBAOOFYSA-N
XLogP0.47
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate (CID 89101634) is [(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate is C#C[C@@]1(O)[C@H](OC(=O)C(C)C)CO[C@H]1n1ccc2c(N)ncnc21.
What is the InChIKey of [(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate?
The InChIKey is TXPUOBMSXJCURB-HFBAOOFYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-4-16(22)11(24-14(21)9(2)3)7-23-15(16)20-6-5-10-12(17)18-8-19-13(10)20/h1,5-6,8-9,11,15,22H,7H2,2-3H3,(H2,17,18,19)/t11-,15-,16-/m1/s1.
What are the key properties of [(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate?
[(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate has a molecular weight of 330.34 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 89101634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).