7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane

C62H72Cl3N9O13S3 — CID 158346320

About 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane

7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane (PubChem CID 158346320) has the molecular formula C62H72Cl3N9O13S3 and a molecular weight of 1353.87 g/mol. Its IUPAC name is 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane.

Molecular Properties

• Compound Name: 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane
• PubChem CID: 158346320
• Molecular Formula: C62H72Cl3N9O13S3
• Molecular Weight: 1353.87 g/mol
• Exact Mass: 1351.35
• IUPAC Name: 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane
• SMILES: C.C.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2sc(Cl)cc2CCO)[C@H]2OC(C)(C)O[C@H]21.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)sc32)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)sc32)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C21H24ClN3O5S.C21H22ClN3O4S.C18H18ClN3O4S.2CH4/c1-10-12-4-6-25(19(12)24-9-23-10)20-17-16(29-21(2,3)30-17)15(28-20)14(27)18-11(5-7-26)8-13(22)31-18;1-10-12-4-6-25(19(12)24-9-23-10)20-17-15(28-21(2,3)29-17)14(27-20)16-18-11(5-7-26-16)8-13(22)30-18;1-8-10-2-4-22(17(10)21-7-20-8)18-13(24)12(23)14(26-18)15-16-9(3-5-25-15)6-11(19)27-16;;/h4,6,8-9,14-17,20,26-27H,5,7H2,1-3H3;4,6,8-9,14-17,20H,5,7H2,1-3H3;2,4,6-7,12-15,18,23-24H,3,5H2,1H3;2*1H4/t14-,15-,16-,17-,20-;14-,15+,16-,17+,20+;12-,13+,14-,15-,18+;;/m100../s1
• InChIKey: GRTUWVKWVJTJRR-DLMCMKBVSA-N
• XLogP: 10.99
• TPSA: 256.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.87
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane?

The IUPAC name of 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane (CID 158346320) is 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane.

What is the SMILES notation for 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane?

The canonical SMILES for 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane is C.C.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2sc(Cl)cc2CCO)[C@H]2OC(C)(C)O[C@H]21.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)sc32)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)sc32)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane?

The InChIKey is GRTUWVKWVJTJRR-DLMCMKBVSA-N. The full InChI is InChI=1S/C21H24ClN3O5S.C21H22ClN3O4S.C18H18ClN3O4S.2CH4/c1-10-12-4-6-25(19(12)24-9-23-10)20-17-16(29-21(2,3)30-17)15(28-20)14(27)18-11(5-7-26)8-13(22)31-18;1-10-12-4-6-25(19(12)24-9-23-10)20-17-15(28-21(2,3)29-17)14(27-20)16-18-11(5-7-26-16)8-13(22)30-18;1-8-10-2-4-22(17(10)21-7-20-8)18-13(24)12(23)14(26-18)15-16-9(3-5-25-15)6-11(19)27-16;;/h4,6,8-9,14-17,20,26-27H,5,7H2,1-3H3;4,6,8-9,14-17,20H,5,7H2,1-3H3;2,4,6-7,12-15,18,23-24H,3,5H2,1H3;2*1H4/t14-,15-,16-,17-,20-;14-,15+,16-,17+,20+;12-,13+,14-,15-,18+;;/m100../s1.

What are the key properties of 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane?

7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane has a molecular weight of 1353.87 g/mol, XLogP of 10.99, 9 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine;2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;methane is sourced from PubChem (CID 158346320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).