benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate

C117H149F3N20O35 — CID 158456198

About benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate

benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate (PubChem CID 158456198) has the molecular formula C117H149F3N20O35 and a molecular weight of 2452.58 g/mol. Its IUPAC name is benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate
• PubChem CID: 158456198
• Molecular Formula: C117H149F3N20O35
• Molecular Weight: 2452.58 g/mol
• Exact Mass: 2451.04
• IUPAC Name: benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate
• SMILES: CC(=O)CCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccn([C@@H]2O[C@H](CO)C(O)C2(F)F)c(=O)n1.CC(=O)CCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccn([C@@H]2O[C@H](CO)C(O)[C@H]2O)c(=O)n1.CC(=O)CCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1F.COc1ccc(CC(NC(=O)C(CCCCCC(C)=O)NC(=O)OCc2ccccc2)C(=O)NC2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1
• InChI: InChI=1S/C39H50N8O9.C26H32F2N4O8.C26H33FN4O9.C26H34N4O9/c1-24(49)11-7-5-10-14-28(44-39(53)55-21-26-12-8-6-9-13-26)36(51)43-29(19-25-15-17-27(54-4)18-16-25)37(52)45-31-30(20-48)56-38(33(31)50)47-23-42-32-34(46(2)3)40-22-41-35(32)47;1-16(34)8-4-2-7-11-18(29-25(38)39-15-17-9-5-3-6-10-17)22(36)30-20-12-13-32(24(37)31-20)23-26(27,28)21(35)19(14-33)40-23;1-15(33)8-4-2-7-11-18(28-26(38)39-14-16-9-5-3-6-10-16)23(36)29-22-17(27)12-31(25(37)30-22)24-21(35)20(34)19(13-32)40-24;1-16(32)8-4-2-7-11-18(27-26(37)38-15-17-9-5-3-6-10-17)23(35)28-20-12-13-30(25(36)29-20)24-22(34)21(33)19(14-31)39-24/h6,8-9,12-13,15-18,22-23,28-31,33,38,48,50H,5,7,10-11,14,19-21H2,1-4H3,(H,43,51)(H,44,53)(H,45,52);3,5-6,9-10,12-13,18-19,21,23,33,35H,2,4,7-8,11,14-15H2,1H3,(H,29,38)(H,30,31,36,37);3,5-6,9-10,12,18-21,24,32,34-35H,2,4,7-8,11,13-14H2,1H3,(H,28,38)(H,29,30,36,37);3,5-6,9-10,12-13,18-19,21-22,24,31,33-34H,2,4,7-8,11,14-15H2,1H3,(H,27,37)(H,28,29,35,36)/t28?,29?,30-,31?,33+,38-;18?,19-,21?,23-;18?,19-,20?,21+,24-;18?,19-,21?,22-,24-/m1111/s1
• InChIKey: HEPFWCPWXOQUFE-OBJBLLPZSA-N
• XLogP: 5.50
• TPSA: 767.06 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 46
• Rotatable Bonds: 58
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2452.58
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate (CID 158456198) is benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate is CC(=O)CCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccn([C@@H]2O[C@H](CO)C(O)C2(F)F)c(=O)n1.CC(=O)CCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccn([C@@H]2O[C@H](CO)C(O)[C@H]2O)c(=O)n1.CC(=O)CCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1nc(=O)n([C@@H]2O[C@H](CO)C(O)[C@@H]2O)cc1F.COc1ccc(CC(NC(=O)C(CCCCCC(C)=O)NC(=O)OCc2ccccc2)C(=O)NC2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1.

What is the InChIKey of benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate?

The InChIKey is HEPFWCPWXOQUFE-OBJBLLPZSA-N. The full InChI is InChI=1S/C39H50N8O9.C26H32F2N4O8.C26H33FN4O9.C26H34N4O9/c1-24(49)11-7-5-10-14-28(44-39(53)55-21-26-12-8-6-9-13-26)36(51)43-29(19-25-15-17-27(54-4)18-16-25)37(52)45-31-30(20-48)56-38(33(31)50)47-23-42-32-34(46(2)3)40-22-41-35(32)47;1-16(34)8-4-2-7-11-18(29-25(38)39-15-17-9-5-3-6-10-17)22(36)30-20-12-13-32(24(37)31-20)23-26(27,28)21(35)19(14-33)40-23;1-15(33)8-4-2-7-11-18(28-26(38)39-14-16-9-5-3-6-10-16)23(36)29-22-17(27)12-31(25(37)30-22)24-21(35)20(34)19(13-32)40-24;1-16(32)8-4-2-7-11-18(27-26(37)38-15-17-9-5-3-6-10-17)23(35)28-20-12-13-30(25(36)29-20)24-22(34)21(33)19(14-31)39-24/h6,8-9,12-13,15-18,22-23,28-31,33,38,48,50H,5,7,10-11,14,19-21H2,1-4H3,(H,43,51)(H,44,53)(H,45,52);3,5-6,9-10,12-13,18-19,21,23,33,35H,2,4,7-8,11,14-15H2,1H3,(H,29,38)(H,30,31,36,37);3,5-6,9-10,12,18-21,24,32,34-35H,2,4,7-8,11,13-14H2,1H3,(H,28,38)(H,29,30,36,37);3,5-6,9-10,12-13,18-19,21-22,24,31,33-34H,2,4,7-8,11,14-15H2,1H3,(H,27,37)(H,28,29,35,36)/t28?,29?,30-,31?,33+,38-;18?,19-,21?,23-;18?,19-,20?,21+,24-;18?,19-,21?,22-,24-/m1111/s1.

What are the key properties of benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate?

benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate has a molecular weight of 2452.58 g/mol, XLogP of 5.50, 58 rotatable bonds, 19 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[1-[(2R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[(2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-1,8-dioxononan-2-yl]carbamate;benzyl N-[1-[[1-[[(2S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1,8-dioxononan-2-yl]carbamate is sourced from PubChem (CID 158456198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).