7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C114H136Cl2I3N15O16Si3 — CID 162136255

About 7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 162136255) has the molecular formula C114H136Cl2I3N15O16Si3 and a molecular weight of 2508.31 g/mol. Its IUPAC name is 7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

• Compound Name: 7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
• PubChem CID: 162136255
• Molecular Formula: C114H136Cl2I3N15O16Si3
• Molecular Weight: 2508.31 g/mol
• Exact Mass: 2505.61
• IUPAC Name: 7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(NC3CCCC3)nc(I)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[C@H]2n1ccc2c(Cl)nc(I)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[C@H]2n1ccc2c(Cl)nc(N)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[C@H]2n1ccc2c(NC3CCCC3)nc(I)nc21
• InChI: InChI=1S/C35H43IN4O4Si.C30H33ClIN3O4Si.C30H35ClN4O4Si.C19H25IN4O4/c1-34(2,3)45(24-16-8-6-9-17-24,25-18-10-7-11-19-25)41-22-27-28-29(44-35(4,5)43-28)32(42-27)40-21-20-26-30(37-23-14-12-13-15-23)38-33(36)39-31(26)40;2*1-29(2,3)40(19-12-8-6-9-13-19,20-14-10-7-11-15-20)36-18-22-23-24(39-30(4,5)38-23)27(37-22)35-17-16-21-25(31)33-28(32)34-26(21)35;1-19(2)27-13-12(9-25)26-17(14(13)28-19)24-8-7-11-15(21-10-5-3-4-6-10)22-18(20)23-16(11)24/h6-11,16-21,23,27-29,32H,12-15,22H2,1-5H3,(H,37,38,39);6-17,22-24,27H,18H2,1-5H3;6-17,22-24,27H,18H2,1-5H3,(H2,32,33,34);7-8,10,12-14,17,25H,3-6,9H2,1-2H3,(H,21,22,23)/t27-,28-,29-,32-;2*22-,23-,24-,27-;12-,13-,14-,17-/m1111/s1
• InChIKey: ZJIFRTNYLAQVNV-SDVDVZMRSA-N
• XLogP: 19.53
• TPSA: 331.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2508.31
LogP ≤ 5	19.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The IUPAC name of 7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 162136255) is 7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

What is the SMILES notation for 7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The canonical SMILES for 7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(NC3CCCC3)nc(I)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[C@H]2n1ccc2c(Cl)nc(I)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[C@H]2n1ccc2c(Cl)nc(N)nc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[C@H]2n1ccc2c(NC3CCCC3)nc(I)nc21.

What is the InChIKey of 7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

The InChIKey is ZJIFRTNYLAQVNV-SDVDVZMRSA-N. The full InChI is InChI=1S/C35H43IN4O4Si.C30H33ClIN3O4Si.C30H35ClN4O4Si.C19H25IN4O4/c1-34(2,3)45(24-16-8-6-9-17-24,25-18-10-7-11-19-25)41-22-27-28-29(44-35(4,5)43-28)32(42-27)40-21-20-26-30(37-23-14-12-13-15-23)38-33(36)39-31(26)40;2*1-29(2,3)40(19-12-8-6-9-13-19,20-14-10-7-11-15-20)36-18-22-23-24(39-30(4,5)38-23)27(37-22)35-17-16-21-25(31)33-28(32)34-26(21)35;1-19(2)27-13-12(9-25)26-17(14(13)28-19)24-8-7-11-15(21-10-5-3-4-6-10)22-18(20)23-16(11)24/h6-11,16-21,23,27-29,32H,12-15,22H2,1-5H3,(H,37,38,39);6-17,22-24,27H,18H2,1-5H3;6-17,22-24,27H,18H2,1-5H3,(H2,32,33,34);7-8,10,12-14,17,25H,3-6,9H2,1-2H3,(H,21,22,23)/t27-,28-,29-,32-;2*22-,23-,24-,27-;12-,13-,14-,17-/m1111/s1.

What are the key properties of 7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?

7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 2508.31 g/mol, XLogP of 19.53, 24 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine;7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentyl-2-iodopyrrolo[2,3-d]pyrimidin-4-amine;[(3aR,4R,6R,6aR)-4-(4-chloro-2-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane;[(3aR,4R,6R,6aR)-4-[4-(cyclopentylamino)-2-iodopyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 162136255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).