2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C59H83N9O27P5S4+ — CID 91595606

About 2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 91595606) has the molecular formula C59H83N9O27P5S4+ and a molecular weight of 1633.49 g/mol. Its IUPAC name is 2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 91595606
• Molecular Formula: C59H83N9O27P5S4+
• Molecular Weight: 1633.49 g/mol
• Exact Mass: 1632.30
• IUPAC Name: 2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NC(CSSCCC(=O)NCC#Cc3cn([C@H]4C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4ncnc(N)c34)C(=O)NCCCCC(C)(P(=O)(O)O)P(=O)(O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C59H82N9O27P5S4/c1-7-66-44-23-21-39(103(86,87)88)31-41(44)57(2,3)48(66)18-10-8-11-19-49-58(4,5)42-32-40(104(89,90)91)22-24-45(42)67(49)29-15-9-12-20-51(71)65-43(56(72)62-27-14-13-26-59(6,96(73,74)75)97(76,77)78)36-102-101-30-25-50(70)61-28-16-17-38-34-68(55-53(38)54(60)63-37-64-55)52-33-46(69)47(93-52)35-92-99(82,83)95-100(84,85)94-98(79,80)81/h8,10-11,18-19,21-24,31-32,34,37,43,46-47,52,69H,7,9,12-15,20,25-30,33,35-36H2,1-6H3,(H14-,60,61,62,63,64,65,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91)/p+1/t43?,46-,47-,52-/m1/s1
• InChIKey: PDRTWPJWHGVDKG-MAZHSTLLSA-O
• XLogP: 6.03
• TPSA: 563.36 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 36
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1633.49
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 91595606) is 2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NC(CSSCCC(=O)NCC#Cc3cn([C@H]4C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c4ncnc(N)c34)C(=O)NCCCCC(C)(P(=O)(O)O)P(=O)(O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is PDRTWPJWHGVDKG-MAZHSTLLSA-O. The full InChI is InChI=1S/C59H82N9O27P5S4/c1-7-66-44-23-21-39(103(86,87)88)31-41(44)57(2,3)48(66)18-10-8-11-19-49-58(4,5)42-32-40(104(89,90)91)22-24-45(42)67(49)29-15-9-12-20-51(71)65-43(56(72)62-27-14-13-26-59(6,96(73,74)75)97(76,77)78)36-102-101-30-25-50(70)61-28-16-17-38-34-68(55-53(38)54(60)63-37-64-55)52-33-46(69)47(93-52)35-92-99(82,83)95-100(84,85)94-98(79,80)81/h8,10-11,18-19,21-24,31-32,34,37,43,46-47,52,69H,7,9,12-15,20,25-30,33,35-36H2,1-6H3,(H14-,60,61,62,63,64,65,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91)/p+1/t43?,46-,47-,52-/m1/s1.

What are the key properties of 2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 1633.49 g/mol, XLogP of 6.03, 36 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[6-[[3-[[3-[3-[4-amino-7-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-1-(5,5-diphosphonohexylamino)-1-oxopropan-2-yl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 91595606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).