ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane

C93H106FN20O18P — CID 136655415

About ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane

ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane (PubChem CID 136655415) has the molecular formula C93H106FN20O18P and a molecular weight of 1841.96 g/mol. Its IUPAC name is ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane.

Molecular Properties

• Compound Name: ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane
• PubChem CID: 136655415
• Molecular Formula: C93H106FN20O18P
• Molecular Weight: 1841.96 g/mol
• Exact Mass: 1840.77
• IUPAC Name: ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane
• SMILES: C=CCNc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1.CC.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)C[C@H]1C.CC[C@H]1O[C@@H](n2cnc3c(OCCc4ccc([N+](=O)[O-])cc4)nc(C)nc32)C[C@H]1C.O=[N+]([O-])c1ccc(CCOc2nc(F)nc3c2ncn3[C@H]2C[C@@H](O)[C@@H](CO)O2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C21H24N6O6.C21H25N5O4.C18H18FN5O6.C18H15P.C13H18N4O2.C2H6/c1-2-8-22-21-24-19-18(23-12-26(19)17-10-15(29)16(11-28)33-17)20(25-21)32-9-7-13-3-5-14(6-4-13)27(30)31;1-4-17-13(2)11-18(30-17)25-12-22-19-20(25)23-14(3)24-21(19)29-10-9-15-5-7-16(8-6-15)26(27)28;19-18-21-16-15(20-9-23(16)14-7-12(26)13(8-25)30-14)17(22-18)29-6-5-10-1-3-11(4-2-10)24(27)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-9-7(2)5-10(19-9)17-6-14-11-12(17)15-8(3)16-13(11)18;1-2/h2-6,12,15-17,28-29H,1,7-11H2,(H,22,24,25);5-8,12-13,17-18H,4,9-11H2,1-3H3;1-4,9,12-14,25-26H,5-8H2;1-15H;6-7,9-10H,4-5H2,1-3H3,(H,15,16,18);1-2H3/t15-,16-,17-;13-,17-,18-;12-,13-,14-;;7-,9-,10-;/m111.1./s1
• InChIKey: UBGDBAOXERQKCJ-LYQBDMABSA-N
• XLogP: 12.96
• TPSA: 481.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 29
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1841.96
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane?

The IUPAC name of ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane (CID 136655415) is ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane.

What is the SMILES notation for ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane?

The canonical SMILES for ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane is C=CCNc1nc(OCCc2ccc([N+](=O)[O-])cc2)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c2n1.CC.CC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(C)nc32)C[C@H]1C.CC[C@H]1O[C@@H](n2cnc3c(OCCc4ccc([N+](=O)[O-])cc4)nc(C)nc32)C[C@H]1C.O=[N+]([O-])c1ccc(CCOc2nc(F)nc3c2ncn3[C@H]2C[C@@H](O)[C@@H](CO)O2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane?

The InChIKey is UBGDBAOXERQKCJ-LYQBDMABSA-N. The full InChI is InChI=1S/C21H24N6O6.C21H25N5O4.C18H18FN5O6.C18H15P.C13H18N4O2.C2H6/c1-2-8-22-21-24-19-18(23-12-26(19)17-10-15(29)16(11-28)33-17)20(25-21)32-9-7-13-3-5-14(6-4-13)27(30)31;1-4-17-13(2)11-18(30-17)25-12-22-19-20(25)23-14(3)24-21(19)29-10-9-15-5-7-16(8-6-15)26(27)28;19-18-21-16-15(20-9-23(16)14-7-12(26)13(8-25)30-14)17(22-18)29-6-5-10-1-3-11(4-2-10)24(27)28;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-9-7(2)5-10(19-9)17-6-14-11-12(17)15-8(3)16-13(11)18;1-2/h2-6,12,15-17,28-29H,1,7-11H2,(H,22,24,25);5-8,12-13,17-18H,4,9-11H2,1-3H3;1-4,9,12-14,25-26H,5-8H2;1-15H;6-7,9-10H,4-5H2,1-3H3,(H,15,16,18);1-2H3/t15-,16-,17-;13-,17-,18-;12-,13-,14-;;7-,9-,10-;/m111.1./s1.

What are the key properties of ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane?

ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane has a molecular weight of 1841.96 g/mol, XLogP of 12.96, 29 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-6-[2-(4-nitrophenyl)ethoxy]purine;9-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-2-methyl-1H-purin-6-one;(2R,3R,5R)-5-[2-fluoro-6-[2-(4-nitrophenyl)ethoxy]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,5R)-2-(hydroxymethyl)-5-[6-[2-(4-nitrophenyl)ethoxy]-2-(prop-2-enylamino)purin-9-yl]oxolan-3-ol;triphenylphosphane is sourced from PubChem (CID 136655415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).