2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid

C54H71N8O30P3S6 — CID 129120944

About 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid (PubChem CID 129120944) has the molecular formula C54H71N8O30P3S6 and a molecular weight of 1597.51 g/mol. Its IUPAC name is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid
• PubChem CID: 129120944
• Molecular Formula: C54H71N8O30P3S6
• Molecular Weight: 1597.51 g/mol
• Exact Mass: 1596.18
• IUPAC Name: 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid
• SMILES: [H]/N=c1\ccc2c(-c3cc(C(=O)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCCNC(=O)NCC#Cc4cn([C@H]5C[C@@H](OCSSCC)[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)[nH]c4=O)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O
• InChI: InChI=1S/C54H71N8O30P3S6/c1-4-96-97-31-87-40-28-41(88-50(40)90-94(73,74)92-95(75,76)91-93(70,71)72)62-29-33(48(64)61-52(62)68)9-8-18-59-51(67)58-17-6-5-7-21-85-30-98-99-54(2,3)16-22-86-53(69)60-20-24-84-26-25-83-23-19-57-47(63)32-10-11-34(49(65)66)37(27-32)42-35-12-14-38(55)45(100(77,78)79)43(35)89-44-36(42)13-15-39(56)46(44)101(80,81)82/h10-15,27,29,40-41,50,55H,4-7,16-26,28,30-31,56H2,1-3H3,(H,57,63)(H,60,69)(H,65,66)(H,73,74)(H,75,76)(H2,58,59,67)(H,61,64,68)(H2,70,71,72)(H,77,78,79)(H,80,81,82)/b55-38+/t40-,41-,50-/m1/s1
• InChIKey: FHYHVCRUSQCSBG-XNMXXWHTSA-N
• XLogP: 5.17
• TPSA: 578.44 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 40
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1597.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid?

The IUPAC name of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid (CID 129120944) is 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid.

What is the SMILES notation for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid?

The canonical SMILES for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid is [H]/N=c1\ccc2c(-c3cc(C(=O)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCCNC(=O)NCC#Cc4cn([C@H]5C[C@@H](OCSSCC)[C@@H](OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)[nH]c4=O)ccc3C(=O)O)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1S(=O)(=O)O.

What is the InChIKey of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid?

The InChIKey is FHYHVCRUSQCSBG-XNMXXWHTSA-N. The full InChI is InChI=1S/C54H71N8O30P3S6/c1-4-96-97-31-87-40-28-41(88-50(40)90-94(73,74)92-95(75,76)91-93(70,71)72)62-29-33(48(64)61-52(62)68)9-8-18-59-51(67)58-17-6-5-7-21-85-30-98-99-54(2,3)16-22-86-53(69)60-20-24-84-26-25-83-23-19-57-47(63)32-10-11-34(49(65)66)37(27-32)42-35-12-14-38(55)45(100(77,78)79)43(35)89-44-36(42)13-15-39(56)46(44)101(80,81)82/h10-15,27,29,40-41,50,55H,4-7,16-26,28,30-31,56H2,1-3H3,(H,57,63)(H,60,69)(H,65,66)(H,73,74)(H,75,76)(H2,58,59,67)(H,61,64,68)(H2,70,71,72)(H,77,78,79)(H,80,81,82)/b55-38+/t40-,41-,50-/m1/s1.

What are the key properties of 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid?

2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid has a molecular weight of 1597.51 g/mol, XLogP of 5.17, 40 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-4-[2-[2-[2-[[3-[5-[3-[1-[(2R,4R,5R)-4-[(ethyldisulfanyl)methoxy]-5-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylcarbamoylamino]pentoxymethyldisulfanyl]-3-methylbutoxy]carbonylamino]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 129120944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).