(3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol

C51H69Cl3N10O19 — CID 163991319

About (3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol

(3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol (PubChem CID 163991319) has the molecular formula C51H69Cl3N10O19 and a molecular weight of 1232.52 g/mol. Its IUPAC name is (3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol.

Molecular Properties

• Compound Name: (3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
• PubChem CID: 163991319
• Molecular Formula: C51H69Cl3N10O19
• Molecular Weight: 1232.52 g/mol
• Exact Mass: 1230.38
• IUPAC Name: (3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
• SMILES: CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H]2OC(C)(C)OC12.CC[C@H]1O[C@H](Cl)[C@H]2OC(C)(C)OC12.Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.OC[C@H]1OC(O)[C@@H](O)C1O.OC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H](O)C1O
• InChI: InChI=1S/C15H18ClN3O3.C11H12ClN3O4.C11H14N4O4.C9H15ClO3.C5H10O5/c1-4-9-10-11(22-15(2,3)21-10)14(20-9)19-6-5-8-12(16)17-7-18-13(8)19;2*12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11;1-4-5-6-7(8(10)11-5)13-9(2,3)12-6;6-1-2-3(7)4(8)5(9)10-2/h5-7,9-11,14H,4H2,1-3H3;1-2,4,6-8,11,16-18H,3H2;1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14);5-8H,4H2,1-3H3;2-9H,1H2/t9-,10?,11+,14-;2*6-,7?,8+,11-;5-,6?,7+,8+;2-,3?,4+,5?/m11111/s1
• InChIKey: UAVVSSOTTHBZGH-OSSIWIHUSA-N
• XLogP: 0.53
• TPSA: 403.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1232.52
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol?

The IUPAC name of (3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol (CID 163991319) is (3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol.

What is the SMILES notation for (3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol?

The canonical SMILES for (3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol is CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H]2OC(C)(C)OC12.CC[C@H]1O[C@H](Cl)[C@H]2OC(C)(C)OC12.Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)C(O)[C@@H]1O.OC[C@H]1OC(O)[C@@H](O)C1O.OC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@@H](O)C1O.

What is the InChIKey of (3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol?

The InChIKey is UAVVSSOTTHBZGH-OSSIWIHUSA-N. The full InChI is InChI=1S/C15H18ClN3O3.C11H12ClN3O4.C11H14N4O4.C9H15ClO3.C5H10O5/c1-4-9-10-11(22-15(2,3)21-10)14(20-9)19-6-5-8-12(16)17-7-18-13(8)19;2*12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11;1-4-5-6-7(8(10)11-5)13-9(2,3)12-6;6-1-2-3(7)4(8)5(9)10-2/h5-7,9-11,14H,4H2,1-3H3;1-2,4,6-8,11,16-18H,3H2;1-2,4,6-8,11,16-18H,3H2,(H2,12,13,14);5-8H,4H2,1-3H3;2-9H,1H2/t9-,10?,11+,14-;2*6-,7?,8+,11-;5-,6?,7+,8+;2-,3?,4+,5?/m11111/s1.

What are the key properties of (3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol?

(3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol has a molecular weight of 1232.52 g/mol, XLogP of 0.53, 8 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,6R)-4-chloro-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole;7-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;(2R,3S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;(3S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol is sourced from PubChem (CID 163991319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).