[(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide

C123H99BrCl9FIN13O19 — CID 157227655

About [(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide

[(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide (PubChem CID 157227655) has the molecular formula C123H99BrCl9FIN13O19 and a molecular weight of 2608.10 g/mol. Its IUPAC name is [(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide.

Molecular Properties

• Compound Name: [(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide
• PubChem CID: 157227655
• Molecular Formula: C123H99BrCl9FIN13O19
• Molecular Weight: 2608.10 g/mol
• Exact Mass: 2601.26
• IUPAC Name: [(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide
• SMILES: Cc1ccc(Oc2ccccc2)cc1Cl.Cc1ccc(Oc2ccccc2)cc1Cl.Clc1cccc(Oc2ccccc2)c1.Clc1ncnc2[nH]cc(Br)c12.I.N[C@@H]1CC[C@@H](CO)OC1.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C=O.O=C=O.O=C=O.Oc1ccccc1.[C-]#[N+]c1ccc(F)cc1Cl.[C-]#[N+]c1ccc(Oc2ccccc2)cc1Cl
• InChI: InChI=1S/C25H23ClN4O4.C19H11Cl2N3O2.C13H8ClNO.2C13H11ClO.C12H9ClO.C7H3ClFN.C6H3BrClN3.C6H13NO2.C6H6O.3CO2.HI/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15;20-15-8-12(26-11-4-2-1-3-5-11)6-7-13(15)17(25)14-9-22-19-16(14)18(21)23-10-24-19;1-15-13-8-7-11(9-12(13)14)16-10-5-3-2-4-6-10;2*1-10-7-8-12(9-13(10)14)15-11-5-3-2-4-6-11;13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;1-10-7-3-2-5(9)4-6(7)8;7-3-1-9-6-4(3)5(8)10-2-11-6;7-5-1-2-6(3-8)9-4-5;7-6-4-2-1-3-5-6;3*2-1-3;/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30);1-10H,(H,22,23,24);2-9H;2*2-9H,1H3;1-9H;2-4H;1-2H,(H,9,10,11);5-6,8H,1-4,7H2;1-5,7H;;;;1H/t15-,18+;;;;;;;;5-,6+;;;;;/m1.......1...../s1
• InChIKey: HBXJZQGERCECIO-AVPNEJBRSA-N
• XLogP: 32.72
• TPSA: 442.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2608.10
LogP ≤ 5	32.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide?

The IUPAC name of [(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide (CID 157227655) is [(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide.

What is the SMILES notation for [(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide?

The canonical SMILES for [(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide is Cc1ccc(Oc2ccccc2)cc1Cl.Cc1ccc(Oc2ccccc2)cc1Cl.Clc1cccc(Oc2ccccc2)c1.Clc1ncnc2[nH]cc(Br)c12.I.N[C@@H]1CC[C@@H](CO)OC1.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(Cl)c12.O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12.O=C=O.O=C=O.O=C=O.Oc1ccccc1.[C-]#[N+]c1ccc(F)cc1Cl.[C-]#[N+]c1ccc(Oc2ccccc2)cc1Cl.

What is the InChIKey of [(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide?

The InChIKey is HBXJZQGERCECIO-AVPNEJBRSA-N. The full InChI is InChI=1S/C25H23ClN4O4.C19H11Cl2N3O2.C13H8ClNO.2C13H11ClO.C12H9ClO.C7H3ClFN.C6H3BrClN3.C6H13NO2.C6H6O.3CO2.HI/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15;20-15-8-12(26-11-4-2-1-3-5-11)6-7-13(15)17(25)14-9-22-19-16(14)18(21)23-10-24-19;1-15-13-8-7-11(9-12(13)14)16-10-5-3-2-4-6-10;2*1-10-7-8-12(9-13(10)14)15-11-5-3-2-4-6-11;13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11;1-10-7-3-2-5(9)4-6(7)8;7-3-1-9-6-4(3)5(8)10-2-11-6;7-5-1-2-6(3-8)9-4-5;7-6-4-2-1-3-5-6;3*2-1-3;/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30);1-10H,(H,22,23,24);2-9H;2*2-9H,1H3;1-9H;2-4H;1-2H,(H,9,10,11);5-6,8H,1-4,7H2;1-5,7H;;;;1H/t15-,18+;;;;;;;;5-,6+;;;;;/m1.......1...../s1.

What are the key properties of [(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide?

[(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide has a molecular weight of 2608.10 g/mol, XLogP of 32.72, 20 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-5-aminooxan-2-yl]methanol;5-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;tris(carbon dioxide);2-chloro-4-fluoro-1-isocyanobenzene;2-chloro-1-isocyano-4-phenoxybenzene;bis(2-chloro-1-methyl-4-phenoxybenzene);1-chloro-3-phenoxybenzene;(2-chloro-4-phenoxyphenyl)-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methanone;(2-chloro-4-phenoxyphenyl)-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone;phenol;hydroiodide is sourced from PubChem (CID 157227655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).