(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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride

C41H40Cl6F6N8O10 — CID 162226924

About (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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride

(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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride (PubChem CID 162226924) has the molecular formula C41H40Cl6F6N8O10 and a molecular weight of 1131.52 g/mol. Its IUPAC name is (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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride.

Molecular Properties

• Compound Name: (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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride
• PubChem CID: 162226924
• Molecular Formula: C41H40Cl6F6N8O10
• Molecular Weight: 1131.52 g/mol
• Exact Mass: 1128.09
• IUPAC Name: (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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride
• SMILES: CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccc(Cl)c(Cl)c1.Cl.NOCC(F)(F)F.O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(Cl)c(Cl)c2)O[C@H]1n1ccc2c(NOCC(F)(F)F)ncnc21
• InChI: InChI=1S/C20H18Cl3N3O4.C19H17Cl2F3N4O5.C2H4F3NO.ClH/c1-20(2)29-15-14(13(27)9-3-4-11(21)12(22)7-9)28-19(16(15)30-20)26-6-5-10-17(23)24-8-25-18(10)26;20-10-2-1-8(5-11(10)21)12(29)15-13(30)14(31)18(33-15)28-4-3-9-16(25-7-26-17(9)28)27-32-6-19(22,23)24;3-2(4,5)1-7-6;/h3-8,13-16,19,27H,1-2H3;1-5,7,12-15,18,29-31H,6H2,(H,25,26,27);1,6H2;1H/t13-,14-,15-,16-,19-;12-,13+,14-,15-,18-;;/m11../s1
• InChIKey: OIFPKIMVCSUPNH-RHXKRJHISA-N
• XLogP: 8.40
• TPSA: 235.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1131.52
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride?

The IUPAC name of (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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride (CID 162226924) is (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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride.

What is the SMILES notation for (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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride?

The canonical SMILES for (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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride is CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccc(Cl)c(Cl)c1.Cl.NOCC(F)(F)F.O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(Cl)c(Cl)c2)O[C@H]1n1ccc2c(NOCC(F)(F)F)ncnc21.

What is the InChIKey of (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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride?

The InChIKey is OIFPKIMVCSUPNH-RHXKRJHISA-N. The full InChI is InChI=1S/C20H18Cl3N3O4.C19H17Cl2F3N4O5.C2H4F3NO.ClH/c1-20(2)29-15-14(13(27)9-3-4-11(21)12(22)7-9)28-19(16(15)30-20)26-6-5-10-17(23)24-8-25-18(10)26;20-10-2-1-8(5-11(10)21)12(29)15-13(30)14(31)18(33-15)28-4-3-9-16(25-7-26-17(9)28)27-32-6-19(22,23)24;3-2(4,5)1-7-6;/h3-8,13-16,19,27H,1-2H3;1-5,7,12-15,18,29-31H,6H2,(H,25,26,27);1,6H2;1H/t13-,14-,15-,16-,19-;12-,13+,14-,15-,18-;;/m11../s1.

What are the key properties of (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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride?

(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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride has a molecular weight of 1131.52 g/mol, XLogP of 8.40, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (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]-(3,4-dichlorophenyl)methanol;(2R,3S,4R,5R)-2-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(2,2,2-trifluoroethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;O-(2,2,2-trifluoroethyl)hydroxylamine;hydrochloride is sourced from PubChem (CID 162226924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).