5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid

C50H67N6O23P3S2 — CID 174035294

About 5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid

5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid (PubChem CID 174035294) has the molecular formula C50H67N6O23P3S2 and a molecular weight of 1277.16 g/mol. Its IUPAC name is 5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
• PubChem CID: 174035294
• Molecular Formula: C50H67N6O23P3S2
• Molecular Weight: 1277.16 g/mol
• Exact Mass: 1276.29
• IUPAC Name: 5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
• SMILES: CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccc(C(=O)NOCCOCCOCCOCCC(=O)NCC(C)(C)SSCOC4C[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc3C(=O)O)c-2cc1C
• InChI: InChI=1S/C50H67N6O23P3S2/c1-7-51-37-24-39-35(21-30(37)3)46(36-22-31(4)38(52-8-2)25-40(36)76-39)33-10-9-32(23-34(33)48(60)61)47(59)55-74-20-19-72-18-17-71-16-15-70-14-12-43(57)53-28-50(5,6)84-83-29-73-41-26-45(56-13-11-44(58)54-49(56)62)77-42(41)27-75-81(66,67)79-82(68,69)78-80(63,64)65/h9-11,13,21-25,41-42,45,51H,7-8,12,14-20,26-29H2,1-6H3,(H,53,57)(H,55,59)(H,60,61)(H,66,67)(H,68,69)(H,54,58,62)(H2,63,64,65)/b52-38+/t41?,42-,45-/m1/s1
• InChIKey: BMHUYPIXRUNDPX-PHHOSVPYSA-N
• XLogP: 5.77
• TPSA: 403.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1277.16
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid?

The IUPAC name of 5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid (CID 174035294) is 5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid.

What is the SMILES notation for 5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid?

The canonical SMILES for 5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid is CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccc(C(=O)NOCCOCCOCCOCCC(=O)NCC(C)(C)SSCOC4C[C@H](n5ccc(=O)[nH]c5=O)O[C@@H]4COP(=O)(O)OP(=O)(O)OP(=O)(O)O)cc3C(=O)O)c-2cc1C.

What is the InChIKey of 5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid?

The InChIKey is BMHUYPIXRUNDPX-PHHOSVPYSA-N. The full InChI is InChI=1S/C50H67N6O23P3S2/c1-7-51-37-24-39-35(21-30(37)3)46(36-22-31(4)38(52-8-2)25-40(36)76-39)33-10-9-32(23-34(33)48(60)61)47(59)55-74-20-19-72-18-17-71-16-15-70-14-12-43(57)53-28-50(5,6)84-83-29-73-41-26-45(56-13-11-44(58)54-49(56)62)77-42(41)27-75-81(66,67)79-82(68,69)78-80(63,64)65/h9-11,13,21-25,41-42,45,51H,7-8,12,14-20,26-29H2,1-6H3,(H,53,57)(H,55,59)(H,60,61)(H,66,67)(H,68,69)(H,54,58,62)(H2,63,64,65)/b52-38+/t41?,42-,45-/m1/s1.

What are the key properties of 5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid?

5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid has a molecular weight of 1277.16 g/mol, XLogP of 5.77, 34 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[2-[3-[[2-[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethyldisulfanyl]-2-methylpropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxycarbamoyl]-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid is sourced from PubChem (CID 174035294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).