(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol

C53H60Cl4N16O11 — CID 157139793

About (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol

(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol (PubChem CID 157139793) has the molecular formula C53H60Cl4N16O11 and a molecular weight of 1238.98 g/mol. Its IUPAC name is (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
• PubChem CID: 157139793
• Molecular Formula: C53H60Cl4N16O11
• Molecular Weight: 1238.98 g/mol
• Exact Mass: 1236.34
• IUPAC Name: (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol
• SMILES: C#C[C@]1(CO)O[C@@H](n2cc(Cl)c3c(N)ncnc32)C[C@@H]1C.C#C[C@]1(CO)O[C@@H](n2cc(Cl)c3c(N)ncnc32)C[C@@H]1O.C[C@H]1C[C@H](n2cc(Cl)c3c(N)ncnc32)OC1(CO)CO.C[C@H]1C[C@H](n2cc(Cl)c3c(N)ncnc32)O[C@]1(C=O)CO
• InChI: InChI=1S/C14H15ClN4O2.C13H17ClN4O3.C13H15ClN4O3.C13H13ClN4O3/c1-3-14(6-20)8(2)4-10(21-14)19-5-9(15)11-12(16)17-7-18-13(11)19;2*1-7-2-9(21-13(7,4-19)5-20)18-3-8(14)10-11(15)16-6-17-12(10)18;1-2-13(5-19)8(20)3-9(21-13)18-4-7(14)10-11(15)16-6-17-12(10)18/h1,5,7-8,10,20H,4,6H2,2H3,(H2,16,17,18);3,6-7,9,19-20H,2,4-5H2,1H3,(H2,15,16,17);3-4,6-7,9,20H,2,5H2,1H3,(H2,15,16,17);1,4,6,8-9,19-20H,3,5H2,(H2,15,16,17)/t8-,10+,14+;7-,9+;7-,9+,13+;8-,9+,13+/m0000/s1
• InChIKey: AKBFRMSHRCVRAP-WXDYNYDLSA-N
• XLogP: 3.99
• TPSA: 402.29 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.98
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?

The IUPAC name of (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol (CID 157139793) is (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol.

What is the SMILES notation for (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?

The canonical SMILES for (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol is C#C[C@]1(CO)O[C@@H](n2cc(Cl)c3c(N)ncnc32)C[C@@H]1C.C#C[C@]1(CO)O[C@@H](n2cc(Cl)c3c(N)ncnc32)C[C@@H]1O.C[C@H]1C[C@H](n2cc(Cl)c3c(N)ncnc32)OC1(CO)CO.C[C@H]1C[C@H](n2cc(Cl)c3c(N)ncnc32)O[C@]1(C=O)CO.

What is the InChIKey of (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?

The InChIKey is AKBFRMSHRCVRAP-WXDYNYDLSA-N. The full InChI is InChI=1S/C14H15ClN4O2.C13H17ClN4O3.C13H15ClN4O3.C13H13ClN4O3/c1-3-14(6-20)8(2)4-10(21-14)19-5-9(15)11-12(16)17-7-18-13(11)19;2*1-7-2-9(21-13(7,4-19)5-20)18-3-8(14)10-11(15)16-6-17-12(10)18;1-2-13(5-19)8(20)3-9(21-13)18-4-7(14)10-11(15)16-6-17-12(10)18/h1,5,7-8,10,20H,4,6H2,2H3,(H2,16,17,18);3,6-7,9,19-20H,2,4-5H2,1H3,(H2,15,16,17);3-4,6-7,9,20H,2,5H2,1H3,(H2,15,16,17);1,4,6,8-9,19-20H,3,5H2,(H2,15,16,17)/t8-,10+,14+;7-,9+;7-,9+,13+;8-,9+,13+/m0000/s1.

What are the key properties of (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol?

(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol has a molecular weight of 1238.98 g/mol, XLogP of 3.99, 10 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol;[(2R,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-ethynyl-3-methyloxolan-2-yl]methanol;(2S,3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolane-2-carbaldehyde;[(3S,5R)-5-(4-amino-5-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)-3-methyloxolan-2-yl]methanol is sourced from PubChem (CID 157139793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).