bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol

C90H122N12O21 — CID 159891234

About bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol

bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol (PubChem CID 159891234) has the molecular formula C90H122N12O21 and a molecular weight of 1708.03 g/mol. Its IUPAC name is bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol.

Molecular Properties

• Compound Name: bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol
• PubChem CID: 159891234
• Molecular Formula: C90H122N12O21
• Molecular Weight: 1708.03 g/mol
• Exact Mass: 1706.88
• IUPAC Name: bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol
• SMILES: CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC[C@H]1C[C@@H](c2c[nH]c3c(OC)ncnc23)[C@@H]2OC(C)(C)O[C@H]12.CC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@@H]2OC(C)(C)O[C@H]12.CC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@@H]2OC(C)(C)O[C@H]12.CO.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
• InChI: InChI=1S/2C25H31N3O4.C17H23N3O3.C12H15N3O4.C10H18O5.CH4O/c2*1-5-17-11-18(23-22(17)31-25(2,3)32-23)19-12-28(15-30-13-16-9-7-6-8-10-16)21-20(19)26-14-27-24(21)29-4;1-5-9-6-10(15-14(9)22-17(2,3)23-15)11-7-18-13-12(11)19-8-20-16(13)21-4;16-3-5-1-6(11(18)10(5)17)7-2-13-9-8(7)14-4-15-12(9)19;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2/h2*6-10,12,14,17-18,22-23H,5,11,13,15H2,1-4H3;7-10,14-15,18H,5-6H2,1-4H3;2,4-6,10-11,13,16-18H,1,3H2,(H,14,15,19);1-6H3;2H,1H3/t2*17-,18-,22+,23-;9-,10-,14+,15-;5-,6+,10-,11+;;/m0001../s1
• InChIKey: NUTWKWOOQPNVBQ-NIXIZLIFSA-N
• XLogP: 13.85
• TPSA: 408.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1708.03
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol?

The IUPAC name of bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol (CID 159891234) is bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol.

What is the SMILES notation for bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol?

The canonical SMILES for bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC[C@H]1C[C@@H](c2c[nH]c3c(OC)ncnc23)[C@@H]2OC(C)(C)O[C@H]12.CC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@@H]2OC(C)(C)O[C@H]12.CC[C@H]1C[C@@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)[C@@H]2OC(C)(C)O[C@H]12.CO.O=c1[nH]cnc2c([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12.

What is the InChIKey of bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol?

The InChIKey is NUTWKWOOQPNVBQ-NIXIZLIFSA-N. The full InChI is InChI=1S/2C25H31N3O4.C17H23N3O3.C12H15N3O4.C10H18O5.CH4O/c2*1-5-17-11-18(23-22(17)31-25(2,3)32-23)19-12-28(15-30-13-16-9-7-6-8-10-16)21-20(19)26-14-27-24(21)29-4;1-5-9-6-10(15-14(9)22-17(2,3)23-15)11-7-18-13-12(11)19-8-20-16(13)21-4;16-3-5-1-6(11(18)10(5)17)7-2-13-9-8(7)14-4-15-12(9)19;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2/h2*6-10,12,14,17-18,22-23H,5,11,13,15H2,1-4H3;7-10,14-15,18H,5-6H2,1-4H3;2,4-6,10-11,13,16-18H,1,3H2,(H,14,15,19);1-6H3;2H,1H3/t2*17-,18-,22+,23-;9-,10-,14+,15-;5-,6+,10-,11+;;/m0001../s1.

What are the key properties of bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol?

bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol has a molecular weight of 1708.03 g/mol, XLogP of 13.85, 19 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(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-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);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;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;7-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one;methanol is sourced from PubChem (CID 159891234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).