[9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

C60H68N8O24P3+ — CID 132509911

About [9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 132509911) has the molecular formula C60H68N8O24P3+ and a molecular weight of 1378.16 g/mol. Its IUPAC name is [9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 132509911
• Molecular Formula: C60H68N8O24P3+
• Molecular Weight: 1378.16 g/mol
• Exact Mass: 1377.36
• IUPAC Name: [9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CCc1ccc(OCCOCCOCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c2)c(/N=N/c2ccc(CCOC(=O)NCC#Cc3cn([C@H]4C[C@H](O)[C@@H](C(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)[nH]c3=O)cc2)c1
• InChI: InChI=1S/C60H67N8O24P3/c1-6-36-11-20-49(86-29-28-85-27-26-84-25-23-61-55(70)38-12-17-43(57(72)73)46(31-38)53-44-18-15-41(66(2)3)32-50(44)88-51-33-42(67(4)5)16-19-45(51)53)47(30-36)65-64-40-13-9-37(10-14-40)21-24-87-60(76)62-22-7-8-39-35-68(59(75)63-56(39)71)52-34-48(69)54(89-52)58(74)90-94(80,81)92-95(82,83)91-93(77,78)79/h9-20,30-33,35,48,52,54,58,69,74H,6,21-29,34H2,1-5H3,(H7-,61,62,63,70,71,72,73,75,76,77,78,79,80,81,82,83)/p+1/b65-64+/t48-,52+,54-,58?/m0/s1
• InChIKey: LPPKBHVTLMKMQA-XAHFDIIISA-O
• XLogP: 5.30
• TPSA: 440.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1378.16
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The IUPAC name of [9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 132509911) is [9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

What is the SMILES notation for [9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The canonical SMILES for [9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CCc1ccc(OCCOCCOCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)c2)c(/N=N/c2ccc(CCOC(=O)NCC#Cc3cn([C@H]4C[C@H](O)[C@@H](C(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O4)c(=O)[nH]c3=O)cc2)c1.

What is the InChIKey of [9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

The InChIKey is LPPKBHVTLMKMQA-XAHFDIIISA-O. The full InChI is InChI=1S/C60H67N8O24P3/c1-6-36-11-20-49(86-29-28-85-27-26-84-25-23-61-55(70)38-12-17-43(57(72)73)46(31-38)53-44-18-15-41(66(2)3)32-50(44)88-51-33-42(67(4)5)16-19-45(51)53)47(30-36)65-64-40-13-9-37(10-14-40)21-24-87-60(76)62-22-7-8-39-35-68(59(75)63-56(39)71)52-34-48(69)54(89-52)58(74)90-94(80,81)92-95(82,83)91-93(77,78)79/h9-20,30-33,35,48,52,54,58,69,74H,6,21-29,34H2,1-5H3,(H7-,61,62,63,70,71,72,73,75,76,77,78,79,80,81,82,83)/p+1/b65-64+/t48-,52+,54-,58?/m0/s1.

What are the key properties of [9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium?

[9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1378.16 g/mol, XLogP of 5.30, 29 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-carboxy-5-[2-[2-[2-[4-ethyl-2-[[4-[2-[3-[1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethyl]phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 132509911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).