7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol

C39H38Cl2N8O8 — CID 159824173

About 7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol

7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol (PubChem CID 159824173) has the molecular formula C39H38Cl2N8O8 and a molecular weight of 817.69 g/mol. Its IUPAC name is 7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol.

Molecular Properties

• Compound Name: 7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
• PubChem CID: 159824173
• Molecular Formula: C39H38Cl2N8O8
• Molecular Weight: 817.69 g/mol
• Exact Mass: 816.22
• IUPAC Name: 7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
• SMILES: CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(N)ncnc31)O[C@@H]2[C@H]1OCc2cc(Cl)ccc21.Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H]2OCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C21H21ClN4O4.C18H17ClN4O4/c1-21(2)29-16-15(14-12-4-3-11(22)7-10(12)8-27-14)28-20(17(16)30-21)26-6-5-13-18(23)24-9-25-19(13)26;19-9-1-2-10-8(5-9)6-26-14(10)15-12(24)13(25)18(27-15)23-4-3-11-16(20)21-7-22-17(11)23/h3-7,9,14-17,20H,8H2,1-2H3,(H2,23,24,25);1-5,7,12-15,18,24-25H,6H2,(H2,20,21,22)/t14-,15+,16+,17+,20+;12-,13+,14-,15-,18+/m00/s1
• InChIKey: NMPQWEQHHFOEEB-ZFLQTQIDSA-N
• XLogP: 4.91
• TPSA: 209.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.69
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol?

The IUPAC name of 7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol (CID 159824173) is 7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol.

What is the SMILES notation for 7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol?

The canonical SMILES for 7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol is CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(N)ncnc31)O[C@@H]2[C@H]1OCc2cc(Cl)ccc21.Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H]2OCc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.

What is the InChIKey of 7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol?

The InChIKey is NMPQWEQHHFOEEB-ZFLQTQIDSA-N. The full InChI is InChI=1S/C21H21ClN4O4.C18H17ClN4O4/c1-21(2)29-16-15(14-12-4-3-11(22)7-10(12)8-27-14)28-20(17(16)30-21)26-6-5-13-18(23)24-9-25-19(13)26;19-9-1-2-10-8(5-9)6-26-14(10)15-12(24)13(25)18(27-15)23-4-3-11-16(20)21-7-22-17(11)23/h3-7,9,14-17,20H,8H2,1-2H3,(H2,23,24,25);1-5,7,12-15,18,24-25H,6H2,(H2,20,21,22)/t14-,15+,16+,17+,20+;12-,13+,14-,15-,18+/m00/s1.

What are the key properties of 7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol?

7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol has a molecular weight of 817.69 g/mol, XLogP of 4.91, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol is sourced from PubChem (CID 159824173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).