sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate

C89H105Cl5N15NaO23 — CID 159823494

About sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate

sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate (PubChem CID 159823494) has the molecular formula C89H105Cl5N15NaO23 and a molecular weight of 1953.16 g/mol. Its IUPAC name is sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate.

Molecular Properties

• Compound Name: sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate
• PubChem CID: 159823494
• Molecular Formula: C89H105Cl5N15NaO23
• Molecular Weight: 1953.16 g/mol
• Exact Mass: 1949.58
• IUPAC Name: sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate
• SMILES: C=C.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C=O)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(Cl)ncnc21.CC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H]1C.CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1C.COC(C)(C)OC.C[O-].Clc1ncnc2[nH]ccc12.OC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O.[Na+]
• InChI: InChI=1S/C20H20ClN3O3.C16H20O5.C14H16ClN3O4.C14H14ClN3O4.C11H12ClN3O4.C6H4ClN3.C5H12O2.C2H4.CH3O.Na/c1-3-15-12(2)16(27-20(25)13-7-5-4-6-8-13)19(26-15)24-10-9-14-17(21)22-11-23-18(14)24;1-4-13-10(2)14(16(20-13)19-11(3)17)21-15(18)12-8-6-5-7-9-12;2*1-14(2)21-9-8(5-19)20-13(10(9)22-14)18-4-3-7-11(15)16-6-17-12(7)18;12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11;7-5-4-1-2-8-6(4)10-3-9-5;1-5(2,6-3)7-4;2*1-2;/h4-12,15-16,19H,3H2,1-2H3;5-10,13-14,16H,4H2,1-3H3;3-4,6,8-10,13,19H,5H2,1-2H3;3-6,8-10,13H,1-2H3;1-2,4,6-8,11,16-18H,3H2;1-3H,(H,8,9,10);1-4H3;1-2H2;1H3;/q;;;;;;;;-1;+1/t12-,15-,16-,19-;10-,13-,14-,16-;2*8-,9-,10-,13-;6-,7-,8-,11-;;;;;/m11111...../s1
• InChIKey: NMNOEFGHAMJVLF-PVMGLJIUSA-N
• XLogP: 9.10
• TPSA: 465.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.16
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate?

The IUPAC name of sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate (CID 159823494) is sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate.

What is the SMILES notation for sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate?

The canonical SMILES for sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate is C=C.CC1(C)O[C@@H]2[C@H](O1)[C@@H](C=O)O[C@H]2n1ccc2c(Cl)ncnc21.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc2c(Cl)ncnc21.CC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(=O)c2ccccc2)[C@@H]1C.CC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H](OC(=O)c2ccccc2)[C@@H]1C.COC(C)(C)OC.C[O-].Clc1ncnc2[nH]ccc12.OC[C@H]1O[C@@H](n2ccc3c(Cl)ncnc32)[C@H](O)[C@@H]1O.[Na+].

What is the InChIKey of sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate?

The InChIKey is NMNOEFGHAMJVLF-PVMGLJIUSA-N. The full InChI is InChI=1S/C20H20ClN3O3.C16H20O5.C14H16ClN3O4.C14H14ClN3O4.C11H12ClN3O4.C6H4ClN3.C5H12O2.C2H4.CH3O.Na/c1-3-15-12(2)16(27-20(25)13-7-5-4-6-8-13)19(26-15)24-10-9-14-17(21)22-11-23-18(14)24;1-4-13-10(2)14(16(20-13)19-11(3)17)21-15(18)12-8-6-5-7-9-12;2*1-14(2)21-9-8(5-19)20-13(10(9)22-14)18-4-3-7-11(15)16-6-17-12(7)18;12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11;7-5-4-1-2-8-6(4)10-3-9-5;1-5(2,6-3)7-4;2*1-2;/h4-12,15-16,19H,3H2,1-2H3;5-10,13-14,16H,4H2,1-3H3;3-4,6,8-10,13,19H,5H2,1-2H3;3-6,8-10,13H,1-2H3;1-2,4,6-8,11,16-18H,3H2;1-3H,(H,8,9,10);1-4H3;1-2H2;1H3;/q;;;;;;;;-1;+1/t12-,15-,16-,19-;10-,13-,14-,16-;2*8-,9-,10-,13-;6-,7-,8-,11-;;;;;/m11111...../s1.

What are the key properties of sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate?

sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate has a molecular weight of 1953.16 g/mol, XLogP of 9.10, 16 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(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]dioxole-6-carbaldehyde;[(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]methanol;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] benzoate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;[(2R,3R,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-4-methyloxolan-3-yl] benzoate;(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol;2,2-dimethoxypropane;ethene;methanolate is sourced from PubChem (CID 159823494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).