(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane

C102H86Cl12F4N12O21 — CID 165085333

About (R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane

(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane (PubChem CID 165085333) has the molecular formula C102H86Cl12F4N12O21 and a molecular weight of 2317.30 g/mol. Its IUPAC name is (R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane.

Molecular Properties

• Compound Name: (R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane
• PubChem CID: 165085333
• Molecular Formula: C102H86Cl12F4N12O21
• Molecular Weight: 2317.30 g/mol
• Exact Mass: 2310.22
• IUPAC Name: (R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane
• SMILES: CC1(C)O[C@H]2[C@@H](O1)[C@H](n1cc(F)c3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccc(Cl)c(Cl)c1.COC(C)(C)OC.Fc1c[nH]c2ncnc(Cl)c12.O=C(O[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1OC(O)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.O=C(O[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(Cl)c(Cl)c2)O[C@H]1n1cc(F)c2c(Cl)ncnc21
• InChI: InChI=1S/C30H21Cl3FN3O5.C24H20Cl2O6.C20H17Cl3FN3O4.C17H13Cl3FN3O4.C6H3ClFN3.C5H12O2/c31-19-11-10-18(12-20(19)32)25(42-30(40)17-8-6-16(7-9-17)15-4-2-1-3-5-15)26-23(38)24(39)29(41-26)37-13-21(34)22-27(33)35-14-36-28(22)37;25-17-11-10-16(12-18(17)26)21(22-19(27)20(28)24(30)32-22)31-23(29)15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-20(2)30-15-14(13(28)8-3-4-9(21)10(22)5-8)29-19(16(15)31-20)27-6-11(24)12-17(23)25-7-26-18(12)27;18-7-2-1-6(3-8(7)19)11(25)14-12(26)13(27)17(28-14)24-4-9(21)10-15(20)22-5-23-16(10)24;7-5-4-3(8)1-9-6(4)11-2-10-5;1-5(2,6-3)7-4/h1-14,23-26,29,38-39H;1-12,19-22,24,27-28,30H;3-7,13-16,19,28H,1-2H3;1-5,11-14,17,25-27H;1-2H,(H,9,10,11);1-4H3/t23-,24+,25+,26-,29+;19-,20+,21+,22-,24?;13-,14-,15-,16-,19-;11-,12+,13-,14-,17-;;/m0011../s1
• InChIKey: VUSILUHXSWUPCZ-OCBZYNCJSA-N
• XLogP: 20.74
• TPSA: 442.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2317.30
LogP ≤ 5	20.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane?

The IUPAC name of (R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane (CID 165085333) is (R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane.

What is the SMILES notation for (R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane?

The canonical SMILES for (R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane is CC1(C)O[C@H]2[C@@H](O1)[C@H](n1cc(F)c3c(Cl)ncnc31)O[C@@H]2[C@H](O)c1ccc(Cl)c(Cl)c1.COC(C)(C)OC.Fc1c[nH]c2ncnc(Cl)c12.O=C(O[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1OC(O)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.O=C(O[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1O[C@@H](n2cc(F)c3c(Cl)ncnc32)[C@H](O)[C@@H]1O)c1ccc(-c2ccccc2)cc1.O[C@@H]1[C@H](O)[C@@H]([C@H](O)c2ccc(Cl)c(Cl)c2)O[C@H]1n1cc(F)c2c(Cl)ncnc21.

What is the InChIKey of (R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane?

The InChIKey is VUSILUHXSWUPCZ-OCBZYNCJSA-N. The full InChI is InChI=1S/C30H21Cl3FN3O5.C24H20Cl2O6.C20H17Cl3FN3O4.C17H13Cl3FN3O4.C6H3ClFN3.C5H12O2/c31-19-11-10-18(12-20(19)32)25(42-30(40)17-8-6-16(7-9-17)15-4-2-1-3-5-15)26-23(38)24(39)29(41-26)37-13-21(34)22-27(33)35-14-36-28(22)37;25-17-11-10-16(12-18(17)26)21(22-19(27)20(28)24(30)32-22)31-23(29)15-8-6-14(7-9-15)13-4-2-1-3-5-13;1-20(2)30-15-14(13(28)8-3-4-9(21)10(22)5-8)29-19(16(15)31-20)27-6-11(24)12-17(23)25-7-26-18(12)27;18-7-2-1-6(3-8(7)19)11(25)14-12(26)13(27)17(28-14)24-4-9(21)10-15(20)22-5-23-16(10)24;7-5-4-3(8)1-9-6(4)11-2-10-5;1-5(2,6-3)7-4/h1-14,23-26,29,38-39H;1-12,19-22,24,27-28,30H;3-7,13-16,19,28H,1-2H3;1-5,11-14,17,25-27H;1-2H,(H,9,10,11);1-4H3/t23-,24+,25+,26-,29+;19-,20+,21+,22-,24?;13-,14-,15-,16-,19-;11-,12+,13-,14-,17-;;/m0011../s1.

What are the key properties of (R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane?

(R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane has a molecular weight of 2317.30 g/mol, XLogP of 20.74, 19 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(3aR,4R,6R,6aR)-4-(4-chloro-5-fluoropyrrolo[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;4-chloro-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;(2R,3R,4S,5R)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-[(R)-(3,4-dichlorophenyl)-hydroxymethyl]oxolane-3,4-diol;[(R)-[(2S,3S,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-(3,4-dichlorophenyl)methyl] 4-phenylbenzoate;[(R)-(3,4-dichlorophenyl)-[(2S,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl] 4-phenylbenzoate;2,2-dimethoxypropane is sourced from PubChem (CID 165085333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).