3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid

C94H129N21O34P3S3+ — CID 89461269

About 3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid

3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid (PubChem CID 89461269) has the molecular formula C94H129N21O34P3S3+ and a molecular weight of 2286.30 g/mol. Its IUPAC name is 3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid
• PubChem CID: 89461269
• Molecular Formula: C94H129N21O34P3S3+
• Molecular Weight: 2286.30 g/mol
• Exact Mass: 2284.74
• IUPAC Name: 3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid
• SMILES: CN(CCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)NCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc2cn([C@H]3CC(OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3ncnc(N)c23)c1)C(=O)c1ccccc1C1=c2cc3c(cc2Oc2cc4c(cc21)CCCN4CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)CCC3
• InChI: InChI=1S/C94H128N21O34P3S3/c1-112(93(122)68-21-3-2-20-67(68)87-69-50-62-17-10-33-113(35-13-47-154(131,132)133)73(62)52-75(69)146-76-53-74-63(51-70(76)87)18-11-34-114(74)36-14-48-155(134,135)136)32-12-25-82(118)106-71(22-6-7-27-98-81(117)26-37-137-39-41-139-43-44-140-42-40-138-38-31-100-80(116)24-5-4-23-79-88-72(59-153-79)107-94(123)108-88)92(121)102-30-29-101-91(120)64-15-8-19-66(49-64)143-58-84(109-111-97)142-46-45-141-57-83(119)99-28-9-16-65-55-115(90-86(65)89(95)103-60-104-90)85-54-77(144-61-105-110-96)78(147-85)56-145-151(127,128)149-152(129,130)148-150(124,125)126/h2-3,8,15,19-21,49-53,55,60,71-72,77-79,84-85,88H,4-7,10-14,17-18,22-48,54,56-59,61H2,1H3,(H15-,95,98,99,100,101,102,103,104,106,107,108,116,117,118,119,120,121,123,124,125,126,127,128,129,130,131,132,133,134,135,136)/p+1/t71?,72?,77?,78-,79?,84?,85-,88?/m1/s1
• InChIKey: XHJGZLNHGSNXHL-CMMXCSHXSA-O
• XLogP: 4.08
• TPSA: 757.40 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 36
• Rotatable Bonds: 67
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2286.30
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid (CID 89461269) is 3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid is CN(CCCC(=O)NC(CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)NCCNC(=O)c1cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc2cn([C@H]3CC(OCN=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3ncnc(N)c23)c1)C(=O)c1ccccc1C1=c2cc3c(cc2Oc2cc4c(cc21)CCCN4CCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)CCC3.

What is the InChIKey of 3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid?

The InChIKey is XHJGZLNHGSNXHL-CMMXCSHXSA-O. The full InChI is InChI=1S/C94H128N21O34P3S3/c1-112(93(122)68-21-3-2-20-67(68)87-69-50-62-17-10-33-113(35-13-47-154(131,132)133)73(62)52-75(69)146-76-53-74-63(51-70(76)87)18-11-34-114(74)36-14-48-155(134,135)136)32-12-25-82(118)106-71(22-6-7-27-98-81(117)26-37-137-39-41-139-43-44-140-42-40-138-38-31-100-80(116)24-5-4-23-79-88-72(59-153-79)107-94(123)108-88)92(121)102-30-29-101-91(120)64-15-8-19-66(49-64)143-58-84(109-111-97)142-46-45-141-57-83(119)99-28-9-16-65-55-115(90-86(65)89(95)103-60-104-90)85-54-77(144-61-105-110-96)78(147-85)56-145-151(127,128)149-152(129,130)148-150(124,125)126/h2-3,8,15,19-21,49-53,55,60,71-72,77-79,84-85,88H,4-7,10-14,17-18,22-48,54,56-59,61H2,1H3,(H15-,95,98,99,100,101,102,103,104,106,107,108,116,117,118,119,120,121,123,124,125,126,127,128,129,130,131,132,133,134,135,136)/p+1/t71?,72?,77?,78-,79?,84?,85-,88?/m1/s1.

What are the key properties of 3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid?

3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid has a molecular weight of 2286.30 g/mol, XLogP of 4.08, 67 rotatable bonds, 15 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13-[2-[[4-[[1-[2-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-4-(azidomethoxy)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]ethylamino]-1-oxo-6-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexan-2-yl]amino]-4-oxobutyl]-methylcarbamoyl]phenyl]-20-(3-sulfopropyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,10,13,15,20-heptaen-6-yl]propane-1-sulfonic acid is sourced from PubChem (CID 89461269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).