7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol

C32H48N6O8 — CID 160708758

About 7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol

7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol (PubChem CID 160708758) has the molecular formula C32H48N6O8 and a molecular weight of 644.77 g/mol. Its IUPAC name is 7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol.

Molecular Properties

• Compound Name: 7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol
• PubChem CID: 160708758
• Molecular Formula: C32H48N6O8
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.35
• IUPAC Name: 7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol
• SMILES: C.CC[C@H]1C[C@@H](c2c[nH]c3c(OC)ncnc23)[C@@H]2OC(C)(C)O[C@H]12.CO.COc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
• InChI: InChI=1S/C17H23N3O3.C13H17N3O4.CH4O.CH4/c1-5-9-6-10(15-14(9)22-17(2,3)23-15)11-7-18-13-12(11)19-8-20-16(13)21-4;1-20-13-10-9(15-5-16-13)8(3-14-10)7-2-6(4-17)11(18)12(7)19;1-2;/h7-10,14-15,18H,5-6H2,1-4H3;3,5-7,11-12,14,17-19H,2,4H2,1H3;2H,1H3;1H4/t9-,10-,14+,15-;6-,7+,11-,12+;;/m01../s1
• InChIKey: RROOHSUXFODHPD-AKNKENEASA-N
• XLogP: 3.03
• TPSA: 200.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol?

The IUPAC name of 7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol (CID 160708758) is 7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol.

What is the SMILES notation for 7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol?

The canonical SMILES for 7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol is C.CC[C@H]1C[C@@H](c2c[nH]c3c(OC)ncnc23)[C@@H]2OC(C)(C)O[C@H]12.CO.COc1ncnc2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12.

What is the InChIKey of 7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol?

The InChIKey is RROOHSUXFODHPD-AKNKENEASA-N. The full InChI is InChI=1S/C17H23N3O3.C13H17N3O4.CH4O.CH4/c1-5-9-6-10(15-14(9)22-17(2,3)23-15)11-7-18-13-12(11)19-8-20-16(13)21-4;1-20-13-10-9(15-5-16-13)8(3-14-10)7-2-6(4-17)11(18)12(7)19;1-2;/h7-10,14-15,18H,5-6H2,1-4H3;3,5-7,11-12,14,17-19H,2,4H2,1H3;2H,1H3;1H4/t9-,10-,14+,15-;6-,7+,11-,12+;;/m01../s1.

What are the key properties of 7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol?

7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol has a molecular weight of 644.77 g/mol, XLogP of 3.03, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5H-pyrrolo[3,2-d]pyrimidine;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-(4-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentane-1,2-diol;methane;methanol is sourced from PubChem (CID 160708758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).