2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid

C86H92N23O20+ — CID 91034423

About 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid

2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid (PubChem CID 91034423) has the molecular formula C86H92N23O20+ and a molecular weight of 1767.82 g/mol. Its IUPAC name is 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid
• PubChem CID: 91034423
• Molecular Formula: C86H92N23O20+
• Molecular Weight: 1767.82 g/mol
• Exact Mass: 1766.69
• IUPAC Name: 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid
• SMILES: CC1C=[N+]2CC(=O)N(CC(=O)O)CCNC(=O)CN(C(=O)Cn3cnc4c(O)nc(NC(=O)OCc5ccccc5)nc43)CCNC(=O)CN3CCNC(=O)CN(C(=O)CN4C=CC(NC(=O)OCc5ccccc5)NC4=O)CCNC(=O)CCCC(CC#Cc4ccc(cc4)COC(=O)Nc4ncnc5c4ncn5CC3=O)CCC#Cc3ccc(cc3)CN(C1=O)C2=O
• InChI: InChI=1S/C86H91N23O20/c1-56-40-106-46-70(115)104(49-73(118)119)39-34-90-68(113)44-103(72(117)48-108-55-94-75-78(108)98-81(99-79(75)120)100-85(125)129-51-62-16-6-3-7-17-62)38-33-89-67(112)43-102-37-32-88-66(111)42-101(69(114)45-105-35-30-64(95-82(105)122)96-83(123)127-50-61-14-4-2-5-15-61)36-31-87-65(110)21-11-20-57(12-8-9-13-58-22-26-60(27-23-58)41-109(80(56)121)86(106)126)18-10-19-59-24-28-63(29-25-59)52-128-84(124)97-76-74-77(92-53-91-76)107(54-93-74)47-71(102)116/h2-7,14-17,22-30,35,40,53-57,64H,8,11-12,18,20-21,31-34,36-39,41-52H2,1H3,(H9-,87,88,89,90,91,92,95,96,97,98,99,100,110,111,112,113,118,119,120,122,123,124,125)/p+1
• InChIKey: GSORQJDYUWEVJW-UHFFFAOYSA-O
• XLogP: 2.09
• TPSA: 530.09 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1767.82
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid?

The IUPAC name of 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid (CID 91034423) is 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid.

What is the SMILES notation for 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid?

The canonical SMILES for 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid is CC1C=[N+]2CC(=O)N(CC(=O)O)CCNC(=O)CN(C(=O)Cn3cnc4c(O)nc(NC(=O)OCc5ccccc5)nc43)CCNC(=O)CN3CCNC(=O)CN(C(=O)CN4C=CC(NC(=O)OCc5ccccc5)NC4=O)CCNC(=O)CCCC(CC#Cc4ccc(cc4)COC(=O)Nc4ncnc5c4ncn5CC3=O)CCC#Cc3ccc(cc3)CN(C1=O)C2=O.

What is the InChIKey of 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid?

The InChIKey is GSORQJDYUWEVJW-UHFFFAOYSA-O. The full InChI is InChI=1S/C86H91N23O20/c1-56-40-106-46-70(115)104(49-73(118)119)39-34-90-68(113)44-103(72(117)48-108-55-94-75-78(108)98-81(99-79(75)120)100-85(125)129-51-62-16-6-3-7-17-62)38-33-89-67(112)43-102-37-32-88-66(111)42-101(69(114)45-105-35-30-64(95-82(105)122)96-83(123)127-50-61-14-4-2-5-15-61)36-31-87-65(110)21-11-20-57(12-8-9-13-58-22-26-60(27-23-58)41-109(80(56)121)86(106)126)18-10-19-59-24-28-63(29-25-59)52-128-84(124)97-76-74-77(92-53-91-76)107(54-93-74)47-71(102)116/h2-7,14-17,22-30,35,40,53-57,64H,8,11-12,18,20-21,31-34,36-39,41-52H2,1H3,(H9-,87,88,89,90,91,92,95,96,97,98,99,100,110,111,112,113,118,119,120,122,123,124,125)/p+1.

What are the key properties of 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid?

2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid has a molecular weight of 1767.82 g/mol, XLogP of 2.09, 12 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[24-[2-[6-hydroxy-2-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]-13-methyl-12,17,22,28,31,43,56,62,68-nonaoxo-60-[2-[2-oxo-6-(phenylmethoxycarbonylamino)-1,6-dihydropyrimidin-3-yl]acetyl]-44-oxa-11,18,21,24,27,30,33,35,38,40,42,57,60,63-tetradecaza-15-azoniaheptacyclo[28.22.13.26,9.246,49.111,15.033,37.036,41]heptaconta-6,8,14,34,36(41),37,39,46(67),47,49(66),69-undecaen-4,50-diyn-18-yl]acetic acid is sourced from PubChem (CID 91034423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).