4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid

C70H83N8O27P3S6 — CID 159328899

About 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid

4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid (PubChem CID 159328899) has the molecular formula C70H83N8O27P3S6 and a molecular weight of 1753.79 g/mol. Its IUPAC name is 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
• PubChem CID: 159328899
• Molecular Formula: C70H83N8O27P3S6
• Molecular Weight: 1753.79 g/mol
• Exact Mass: 1752.29
• IUPAC Name: 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid
• SMILES: CSS[C@@H](C)OC1C[C@H](n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCCC(=O)c4ccc(C(=O)O)c(C5=c6cc7c(cc6Oc6cc8c(cc65)C(CS(=O)(=O)O)=CC(C)(C)N8)=NC(C)(C)C=C7CS(=O)(=O)O)c4)c3)SSC(C)(C)C)c3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
• InChI: InChI=1S/C70H83N8O27P3S6/c1-39(110-109-9)101-57-29-60(103-58(57)33-100-107(87,88)105-108(89,90)104-106(84,85)86)78-32-42(62-64(71)74-38-75-65(62)78)14-11-19-72-59(80)34-97-21-22-98-61(111-112-68(2,3)4)35-99-45-15-10-13-41(23-45)66(81)73-20-12-16-54(79)40-17-18-46(67(82)83)49(24-40)63-50-25-47-43(36-113(91,92)93)30-69(5,6)76-52(47)27-55(50)102-56-28-53-48(26-51(56)63)44(37-114(94,95)96)31-70(7,8)77-53/h10,13,15,17-18,23-28,30-32,38-39,57-58,60-61,76H,12,16,19-22,29,33-37H2,1-9H3,(H,72,80)(H,73,81)(H,82,83)(H,87,88)(H,89,90)(H2,71,74,75)(H2,84,85,86)(H,91,92,93)(H,94,95,96)/t39-,57?,58+,60+,61?/m0/s1
• InChIKey: OWSCAVJUHHCEFG-UPZCORIKSA-N
• XLogP: 9.07
• TPSA: 517.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 36
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1753.79
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?

The IUPAC name of 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid (CID 159328899) is 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid.

What is the SMILES notation for 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?

The canonical SMILES for 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid is CSS[C@@H](C)OC1C[C@H](n2cc(C#CCNC(=O)COCCOC(COc3cccc(C(=O)NCCCC(=O)c4ccc(C(=O)O)c(C5=c6cc7c(cc6Oc6cc8c(cc65)C(CS(=O)(=O)O)=CC(C)(C)N8)=NC(C)(C)C=C7CS(=O)(=O)O)c4)c3)SSC(C)(C)C)c3c(N)ncnc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.

What is the InChIKey of 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?

The InChIKey is OWSCAVJUHHCEFG-UPZCORIKSA-N. The full InChI is InChI=1S/C70H83N8O27P3S6/c1-39(110-109-9)101-57-29-60(103-58(57)33-100-107(87,88)105-108(89,90)104-106(84,85)86)78-32-42(62-64(71)74-38-75-65(62)78)14-11-19-72-59(80)34-97-21-22-98-61(111-112-68(2,3)4)35-99-45-15-10-13-41(23-45)66(81)73-20-12-16-54(79)40-17-18-46(67(82)83)49(24-40)63-50-25-47-43(36-113(91,92)93)30-69(5,6)76-52(47)27-55(50)102-56-28-53-48(26-51(56)63)44(37-114(94,95)96)31-70(7,8)77-53/h10,13,15,17-18,23-28,30-32,38-39,57-58,60-61,76H,12,16,19-22,29,33-37H2,1-9H3,(H,72,80)(H,73,81)(H,82,83)(H,87,88)(H,89,90)(H2,71,74,75)(H2,84,85,86)(H,91,92,93)(H,94,95,96)/t39-,57?,58+,60+,61?/m0/s1.

What are the key properties of 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid?

4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid has a molecular weight of 1753.79 g/mol, XLogP of 9.07, 36 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[2-[2-[2-[3-[4-amino-7-[(2R,5R)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-[(1S)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-(tert-butyldisulfanyl)ethoxy]benzoyl]amino]butanoyl]-2-[7,7,19,19-tetramethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid is sourced from PubChem (CID 159328899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).