4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C78H113N7O42P4 — CID 10240757

About 4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 10240757) has the molecular formula C78H113N7O42P4 and a molecular weight of 1944.67 g/mol. Its IUPAC name is 4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 10240757
• Molecular Formula: C78H113N7O42P4
• Molecular Weight: 1944.67 g/mol
• Exact Mass: 1943.59
• IUPAC Name: 4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: Nc1ccn(C2CC(O)C(COP(=O)(O)OCCOCCOCCOP(=O)(O)OC3CC(n4cc(/C=C/C(=O)NCCCCCCNC(=O)c5ccc(C(=O)O)c(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c5)c(=O)[nH]c4=O)OC3COP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCOCCO)O2)c(=O)n1
• InChI: InChI=1S/C78H113N7O42P4/c79-69-13-16-84(77(95)82-69)71-50-63(89)67(125-71)53-122-129(99,100)119-44-39-115-35-36-116-41-46-121-131(103,104)127-66-51-72(126-68(66)54-123-130(101,102)120-45-40-114-34-31-111-28-25-108-24-27-110-30-33-113-38-43-118-128(97,98)117-42-37-112-32-29-109-26-23-107-22-21-106-20-19-105-18-17-86)85-52-56(75(92)83-78(85)96)6-12-70(90)80-14-3-1-2-4-15-81-74(91)55-5-9-59(76(93)94)62(47-55)73-60-10-7-57(87)48-64(60)124-65-49-58(88)8-11-61(65)73/h5-13,16,47-49,52,63,66-68,71-72,86-87,89H,1-4,14-15,17-46,50-51,53-54H2,(H,80,90)(H,81,91)(H,93,94)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H2,79,82,95)(H,83,92,96)/b12-6+
• InChIKey: WLIRHTHNCLLUBC-WUXMJOGZSA-N
• XLogP: 2.81
• TPSA: 654.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 71
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1944.67
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 10240757) is 4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Nc1ccn(C2CC(O)C(COP(=O)(O)OCCOCCOCCOP(=O)(O)OC3CC(n4cc(/C=C/C(=O)NCCCCCCNC(=O)c5ccc(C(=O)O)c(-c6c7ccc(=O)cc-7oc7cc(O)ccc67)c5)c(=O)[nH]c4=O)OC3COP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCOCCO)O2)c(=O)n1.

What is the InChIKey of 4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is WLIRHTHNCLLUBC-WUXMJOGZSA-N. The full InChI is InChI=1S/C78H113N7O42P4/c79-69-13-16-84(77(95)82-69)71-50-63(89)67(125-71)53-122-129(99,100)119-44-39-115-35-36-116-41-46-121-131(103,104)127-66-51-72(126-68(66)54-123-130(101,102)120-45-40-114-34-31-111-28-25-108-24-27-110-30-33-113-38-43-118-128(97,98)117-42-37-112-32-29-109-26-23-107-22-21-106-20-19-105-18-17-86)85-52-56(75(92)83-78(85)96)6-12-70(90)80-14-3-1-2-4-15-81-74(91)55-5-9-59(76(93)94)62(47-55)73-60-10-7-57(87)48-64(60)124-65-49-58(88)8-11-61(65)73/h5-13,16,47-49,52,63,66-68,71-72,86-87,89H,1-4,14-15,17-46,50-51,53-54H2,(H,80,90)(H,81,91)(H,93,94)(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H2,79,82,95)(H,83,92,96)/b12-6+.

What are the key properties of 4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1944.67 g/mol, XLogP of 2.81, 71 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[(E)-3-[1-[4-[2-[2-[2-[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyethoxy]ethoxy]ethoxy-hydroxyphosphoryl]oxy-5-[[hydroxy-[2-[2-[2-[2-[2-[2-[hydroxy-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoyl]amino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 10240757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).