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

C45H54N6O22P3+ — CID 132577458

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

[9-[2-carboxy-5-[2-[2-[2-[3-[1-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethoxy]propan-2-yloxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (PubChem CID 132577458) has the molecular formula C45H54N6O22P3+ and a molecular weight of 1123.87 g/mol. Its IUPAC name is [9-[2-carboxy-5-[2-[2-[2-[3-[1-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethoxy]propan-2-yloxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [9-[2-carboxy-5-[2-[2-[2-[3-[1-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethoxy]propan-2-yloxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• PubChem CID: 132577458
• Molecular Formula: C45H54N6O22P3+
• Molecular Weight: 1123.87 g/mol
• Exact Mass: 1123.25
• IUPAC Name: [9-[2-carboxy-5-[2-[2-[2-[3-[1-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethoxy]propan-2-yloxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc2c(-c3cc(C(=O)NCCOC(C)(C)OCCOC(=O)NCC#Cc4cn([C@@H]5C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)[nH]c4=O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
• InChI: InChI=1S/C45H53N6O22P3/c1-45(2,67-17-16-46-40(53)26-9-12-30(42(55)56)33(20-26)39-31-13-10-28(49(3)4)21-35(31)70-36-22-29(50(5)6)11-14-32(36)39)68-19-18-66-44(58)47-15-7-8-27-24-51(43(57)48-41(27)54)38-23-34(52)37(71-38)25-69-75(62,63)73-76(64,65)72-74(59,60)61/h9-14,20-22,24,34,37-38,52H,15-19,23,25H2,1-6H3,(H7-,46,47,48,53,54,55,56,57,58,59,60,61,62,63,64,65)/p+1/t34-,37+,38-/m0/s1
• InChIKey: MZYIIIJLGFBSNG-CCRDISJRSA-O
• XLogP: 2.12
• TPSA: 386.72 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.87
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [9-[2-carboxy-5-[2-[2-[2-[3-[1-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethoxy]propan-2-yloxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium (CID 132577458) is [9-[2-carboxy-5-[2-[2-[2-[3-[1-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethoxy]propan-2-yloxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium.

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

The canonical SMILES for [9-[2-carboxy-5-[2-[2-[2-[3-[1-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethoxy]propan-2-yloxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(-c3cc(C(=O)NCCOC(C)(C)OCCOC(=O)NCC#Cc4cn([C@@H]5C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)[nH]c4=O)ccc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.

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

The InChIKey is MZYIIIJLGFBSNG-CCRDISJRSA-O. The full InChI is InChI=1S/C45H53N6O22P3/c1-45(2,67-17-16-46-40(53)26-9-12-30(42(55)56)33(20-26)39-31-13-10-28(49(3)4)21-35(31)70-36-22-29(50(5)6)11-14-32(36)39)68-19-18-66-44(58)47-15-7-8-27-24-51(43(57)48-41(27)54)38-23-34(52)37(71-38)25-69-75(62,63)73-76(64,65)72-74(59,60)61/h9-14,20-22,24,34,37-38,52H,15-19,23,25H2,1-6H3,(H7-,46,47,48,53,54,55,56,57,58,59,60,61,62,63,64,65)/p+1/t34-,37+,38-/m0/s1.

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

[9-[2-carboxy-5-[2-[2-[2-[3-[1-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethoxy]propan-2-yloxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 1123.87 g/mol, XLogP of 2.12, 21 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[2-carboxy-5-[2-[2-[2-[3-[1-[(2S,4S,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoyloxy]ethoxy]propan-2-yloxy]ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 132577458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).