1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

C59H77N7O21P3S+ — CID 147795208

About 1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 147795208) has the molecular formula C59H77N7O21P3S+ and a molecular weight of 1345.28 g/mol. Its IUPAC name is 1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 147795208
• Molecular Formula: C59H77N7O21P3S+
• Molecular Weight: 1345.28 g/mol
• Exact Mass: 1344.41
• IUPAC Name: 1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCC#Cc3cc([N+](=O)[O-])c([C@@H](OCc4cn([C@H]5CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)C(C)(C)C)cc3OC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C59H76N7O21P3S/c1-11-63-44-25-23-37(2)29-42(44)58(6,7)50(63)20-14-12-15-21-51-59(8,9)43-31-40(91(79,80)81)24-26-45(43)64(51)28-17-13-16-22-52(68)61-27-18-19-38-30-46(66(70)71)41(32-48(38)82-10)54(57(3,4)5)83-35-39-34-65(56(69)62-55(39)60)53-33-47(67)49(85-53)36-84-89(75,76)87-90(77,78)86-88(72,73)74/h12,14-15,20-21,23-26,29-32,34,47,49,53-54,67H,11,13,16-17,22,27-28,33,35-36H2,1-10H3,(H7-,60,61,62,68,69,72,73,74,75,76,77,78,79,80,81)/p+1/t47?,49-,53-,54-/m1/s1
• InChIKey: HKKSKLFXXJTDHK-BQEGCIJJSA-O
• XLogP: 8.51
• TPSA: 401.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1345.28
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 147795208) is 1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)NCC#Cc3cc([N+](=O)[O-])c([C@@H](OCc4cn([C@H]5CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)C(C)(C)C)cc3OC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is HKKSKLFXXJTDHK-BQEGCIJJSA-O. The full InChI is InChI=1S/C59H76N7O21P3S/c1-11-63-44-25-23-37(2)29-42(44)58(6,7)50(63)20-14-12-15-21-51-59(8,9)43-31-40(91(79,80)81)24-26-45(43)64(51)28-17-13-16-22-52(68)61-27-18-19-38-30-46(66(70)71)41(32-48(38)82-10)54(57(3,4)5)83-35-39-34-65(56(69)62-55(39)60)53-33-47(67)49(85-53)36-84-89(75,76)87-90(77,78)86-88(72,73)74/h12,14-15,20-21,23-26,29-32,34,47,49,53-54,67H,11,13,16-17,22,27-28,33,35-36H2,1-10H3,(H7-,60,61,62,68,69,72,73,74,75,76,77,78,79,80,81)/p+1/t47?,49-,53-,54-/m1/s1.

What are the key properties of 1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 1345.28 g/mol, XLogP of 8.51, 26 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-[4-[(1S)-1-[[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]methoxy]-2,2-dimethylpropyl]-2-methoxy-5-nitrophenyl]prop-2-ynylamino]-6-oxohexyl]-2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 147795208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).