4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid

C79H115N7O41P4 — CID 91026545

About 4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid

4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid (PubChem CID 91026545) has the molecular formula C79H115N7O41P4 and a molecular weight of 1942.69 g/mol. Its IUPAC name is 4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid
• PubChem CID: 91026545
• Molecular Formula: C79H115N7O41P4
• Molecular Weight: 1942.69 g/mol
• Exact Mass: 1941.61
• IUPAC Name: 4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid
• SMILES: Nc1ccn([C@H]2CC(O)[C@@H](COP(=O)(O)OCCOCCOCCOP(=O)(O)OC3C[C@H](n4cc(C=CC(=O)NCCCCCCNC(=O)c5ccc(C(=O)O)c(-c6c7ccc(O)cc7cc7cc(O)ccc67)c5)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCOCCO)O2)c(=O)n1
• InChI: InChI=1S/C79H115N7O41P4/c80-70-13-16-85(78(96)83-70)72-51-66(90)68(125-72)54-123-129(100,101)120-44-39-116-35-36-117-41-46-122-131(104,105)127-67-52-73(126-69(67)55-124-130(102,103)121-45-40-115-34-31-112-28-25-109-24-27-111-30-33-114-38-43-119-128(98,99)118-42-37-113-32-29-110-26-23-108-22-21-107-20-19-106-18-17-87)86-53-57(76(93)84-79(86)97)6-12-71(91)81-14-3-1-2-4-15-82-75(92)56-5-9-64(77(94)95)65(50-56)74-62-10-7-60(88)48-58(62)47-59-49-61(89)8-11-63(59)74/h5-13,16,47-50,53,66-69,72-73,87-90H,1-4,14-15,17-46,51-52,54-55H2,(H,81,91)(H,82,92)(H,94,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H2,80,83,96)(H,84,93,97)/t66?,67?,68-,69-,72-,73-/m1/s1
• InChIKey: QLOZSHLOLNJKTR-YTMNJQMWSA-N
• XLogP: 3.61
• TPSA: 644.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 40
• Rotatable Bonds: 71
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1942.69
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	40

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-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid?

The IUPAC name of 4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid (CID 91026545) is 4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid.

What is the SMILES notation for 4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid?

The canonical SMILES for 4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid is Nc1ccn([C@H]2CC(O)[C@@H](COP(=O)(O)OCCOCCOCCOP(=O)(O)OC3C[C@H](n4cc(C=CC(=O)NCCCCCCNC(=O)c5ccc(C(=O)O)c(-c6c7ccc(O)cc7cc7cc(O)ccc67)c5)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)OCCOCCOCCOCCOCCOCCOP(=O)(O)OCCOCCOCCOCCOCCOCCO)O2)c(=O)n1.

What is the InChIKey of 4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid?

The InChIKey is QLOZSHLOLNJKTR-YTMNJQMWSA-N. The full InChI is InChI=1S/C79H115N7O41P4/c80-70-13-16-85(78(96)83-70)72-51-66(90)68(125-72)54-123-129(100,101)120-44-39-116-35-36-117-41-46-122-131(104,105)127-67-52-73(126-69(67)55-124-130(102,103)121-45-40-115-34-31-112-28-25-109-24-27-111-30-33-114-38-43-119-128(98,99)118-42-37-113-32-29-110-26-23-108-22-21-107-20-19-106-18-17-87)86-53-57(76(93)84-79(86)97)6-12-71(91)81-14-3-1-2-4-15-82-75(92)56-5-9-64(77(94)95)65(50-56)74-62-10-7-60(88)48-58(62)47-59-49-61(89)8-11-63(59)74/h5-13,16,47-50,53,66-69,72-73,87-90H,1-4,14-15,17-46,51-52,54-55H2,(H,81,91)(H,82,92)(H,94,95)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H2,80,83,96)(H,84,93,97)/t66?,67?,68-,69-,72-,73-/m1/s1.

What are the key properties of 4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid?

4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid has a molecular weight of 1942.69 g/mol, XLogP of 3.61, 71 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-[1-[(2R,5R)-4-[2-[2-[2-[[(2R,5R)-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-enoylamino]hexylcarbamoyl]-2-(3,6-dihydroxyanthracen-9-yl)benzoic acid is sourced from PubChem (CID 91026545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).