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

C63H82N7O30P3 — CID 91155787

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

4-[6-[3-[1-[(2R,4R,5R)-4-[2-[2-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxyethoxy]ethoxy]ethoxy-methoxyphosphoryl]oxy-5-[[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy-methoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 91155787) has the molecular formula C63H82N7O30P3 and a molecular weight of 1510.29 g/mol. Its IUPAC name is 4-[6-[3-[1-[(2R,4R,5R)-4-[2-[2-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxyethoxy]ethoxy]ethoxy-methoxyphosphoryl]oxy-5-[[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy-methoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[3-[1-[(2R,4R,5R)-4-[2-[2-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxyethoxy]ethoxy]ethoxy-methoxyphosphoryl]oxy-5-[[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy-methoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 91155787
• Molecular Formula: C63H82N7O30P3
• Molecular Weight: 1510.29 g/mol
• Exact Mass: 1509.43
• IUPAC Name: 4-[6-[3-[1-[(2R,4R,5R)-4-[2-[2-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxyethoxy]ethoxy]ethoxy-methoxyphosphoryl]oxy-5-[[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy-methoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: COP(=O)(OCCOCCOCCOP(=O)(OC)O[C@@H]1C[C@H](n2cc(C=CC(=O)NCCCCCCNC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC)OCCOCCOCCO)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1O
• InChI: InChI=1S/C63H82N7O30P3/c1-85-101(82,95-38-52-48(74)35-56(98-52)69-19-16-54(64)67-62(69)80)92-29-27-90-24-25-91-28-31-94-103(84,87-3)100-51-36-57(99-53(51)39-96-102(83,86-2)93-30-26-89-23-22-88-21-20-71)70-37-41(60(77)68-63(70)81)9-15-55(75)65-17-6-4-5-7-18-66-59(76)40-8-12-44(61(78)79)47(32-40)58-45-13-10-42(72)33-49(45)97-50-34-43(73)11-14-46(50)58/h8-16,19,32-34,37,48,51-53,56-57,71-72,74H,4-7,17-18,20-31,35-36,38-39H2,1-3H3,(H,65,75)(H,66,76)(H,78,79)(H2,64,67,80)(H,68,77,81)/t48-,51-,52-,53-,56-,57-,101?,102?,103?/m1/s1
• InChIKey: LLAUQKBEFTWGPH-GNABISDDSA-N
• XLogP: 4.50
• TPSA: 491.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 33
• Rotatable Bonds: 45
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1510.29
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

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,4R,5R)-4-[2-[2-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxyethoxy]ethoxy]ethoxy-methoxyphosphoryl]oxy-5-[[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy-methoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[6-[3-[1-[(2R,4R,5R)-4-[2-[2-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxyethoxy]ethoxy]ethoxy-methoxyphosphoryl]oxy-5-[[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy-methoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 91155787) is 4-[6-[3-[1-[(2R,4R,5R)-4-[2-[2-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxyethoxy]ethoxy]ethoxy-methoxyphosphoryl]oxy-5-[[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy-methoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

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

The canonical SMILES for 4-[6-[3-[1-[(2R,4R,5R)-4-[2-[2-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxyethoxy]ethoxy]ethoxy-methoxyphosphoryl]oxy-5-[[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy-methoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is COP(=O)(OCCOCCOCCOP(=O)(OC)O[C@@H]1C[C@H](n2cc(C=CC(=O)NCCCCCCNC(=O)c3ccc(C(=O)O)c(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c3)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC)OCCOCCOCCO)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1O.

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

The InChIKey is LLAUQKBEFTWGPH-GNABISDDSA-N. The full InChI is InChI=1S/C63H82N7O30P3/c1-85-101(82,95-38-52-48(74)35-56(98-52)69-19-16-54(64)67-62(69)80)92-29-27-90-24-25-91-28-31-94-103(84,87-3)100-51-36-57(99-53(51)39-96-102(83,86-2)93-30-26-89-23-22-88-21-20-71)70-37-41(60(77)68-63(70)81)9-15-55(75)65-17-6-4-5-7-18-66-59(76)40-8-12-44(61(78)79)47(32-40)58-45-13-10-42(72)33-49(45)97-50-34-43(73)11-14-46(50)58/h8-16,19,32-34,37,48,51-53,56-57,71-72,74H,4-7,17-18,20-31,35-36,38-39H2,1-3H3,(H,65,75)(H,66,76)(H,78,79)(H2,64,67,80)(H,68,77,81)/t48-,51-,52-,53-,56-,57-,101?,102?,103?/m1/s1.

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

4-[6-[3-[1-[(2R,4R,5R)-4-[2-[2-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxyethoxy]ethoxy]ethoxy-methoxyphosphoryl]oxy-5-[[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy-methoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1510.29 g/mol, XLogP of 4.50, 45 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-[1-[(2R,4R,5R)-4-[2-[2-[2-[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]oxyethoxy]ethoxy]ethoxy-methoxyphosphoryl]oxy-5-[[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy-methoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enoylamino]hexylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 91155787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).