magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide

C85H79BrCl6MgN10O16 — CID 158272233

About magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide

magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide (PubChem CID 158272233) has the molecular formula C85H79BrCl6MgN10O16 and a molecular weight of 1813.55 g/mol. Its IUPAC name is magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide.

Molecular Properties

• Compound Name: magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide
• PubChem CID: 158272233
• Molecular Formula: C85H79BrCl6MgN10O16
• Molecular Weight: 1813.55 g/mol
• Exact Mass: 1808.28
• IUPAC Name: magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)N1CCOCC1)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)c(OCc3ccccc3)c1)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccc(Cl)c(OCc2ccccc2)c1.Clc1cc[c-]cc1OCc1ccccc1.[Br-].[Mg+2]
• InChI: InChI=1S/C27H25Cl2N3O5.C27H23Cl2N3O5.C18H21ClN4O5.C13H10ClO.BrH.Mg/c2*1-27(2)36-22-21(35-26(23(22)37-27)32-11-10-17-24(29)30-14-31-25(17)32)20(33)16-8-9-18(28)19(12-16)34-13-15-6-4-3-5-7-15;1-18(2)27-11-12(16(24)22-5-7-25-8-6-22)26-17(13(11)28-18)23-4-3-10-14(19)20-9-21-15(10)23;14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11;;/h3-12,14,20-23,26,33H,13H2,1-2H3;3-12,14,21-23,26H,13H2,1-2H3;3-4,9,11-13,17H,5-8H2,1-2H3;1-4,6-9H,10H2;1H;/q;;;-1;;+2/p-1/t20-,21-,22-,23-,26-;21-,22-,23-,26-;11-,12+,13-,17-;;;/m111.../s1
• InChIKey: DCFXYFQDNVMUKU-OYIMJSDUSA-M
• XLogP: 12.79
• TPSA: 269.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1813.55
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide?

The IUPAC name of magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide (CID 158272233) is magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide.

What is the SMILES notation for magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide?

The canonical SMILES for magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide is CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)N1CCOCC1)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C(=O)c1ccc(Cl)c(OCc3ccccc3)c1)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccc(Cl)c(OCc2ccccc2)c1.Clc1cc[c-]cc1OCc1ccccc1.[Br-].[Mg+2].

What is the InChIKey of magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide?

The InChIKey is DCFXYFQDNVMUKU-OYIMJSDUSA-M. The full InChI is InChI=1S/C27H25Cl2N3O5.C27H23Cl2N3O5.C18H21ClN4O5.C13H10ClO.BrH.Mg/c2*1-27(2)36-22-21(35-26(23(22)37-27)32-11-10-17-24(29)30-14-31-25(17)32)20(33)16-8-9-18(28)19(12-16)34-13-15-6-4-3-5-7-15;1-18(2)27-11-12(16(24)22-5-7-25-8-6-22)26-17(13(11)28-18)23-4-3-10-14(19)20-9-21-15(10)23;14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11;;/h3-12,14,20-23,26,33H,13H2,1-2H3;3-12,14,21-23,26H,13H2,1-2H3;3-4,9,11-13,17H,5-8H2,1-2H3;1-4,6-9H,10H2;1H;/q;;;-1;;+2/p-1/t20-,21-,22-,23-,26-;21-,22-,23-,26-;11-,12+,13-,17-;;;/m111.../s1.

What are the key properties of magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide?

magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide has a molecular weight of 1813.55 g/mol, XLogP of 12.79, 17 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanol;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(4-chloro-3-phenylmethoxyphenyl)methanone;[(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-morpholin-4-ylmethanone;1-chloro-2-phenylmethoxybenzene-4-ide;bromide is sourced from PubChem (CID 158272233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).