[(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

C51H73N11O30P4 — CID 157151296

About [(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

[(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (PubChem CID 157151296) has the molecular formula C51H73N11O30P4 and a molecular weight of 1444.09 g/mol. Its IUPAC name is [(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
• PubChem CID: 157151296
• Molecular Formula: C51H73N11O30P4
• Molecular Weight: 1444.09 g/mol
• Exact Mass: 1443.35
• IUPAC Name: [(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
• SMILES: COC1C[C@H](n2cc(C#CCCCCc3cn(CCOCCOCCOCCOCCC(=O)NCC#Cc4cn([C@H]5CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)nn3)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
• InChI: InChI=1S/C51H73N11O30P4/c1-32-25-60(50(69)55-47(32)66)45-24-38(39(29-63)87-45)90-94(74,75)85-31-41-37(80-2)23-44(89-41)62-27-34(48(67)56-51(62)70)8-5-3-4-6-10-35-28-59(58-57-35)13-15-82-17-19-84-21-20-83-18-16-81-14-11-42(65)53-12-7-9-33-26-61(49(68)54-46(33)52)43-22-36(64)40(88-43)30-86-95(76,77)92-96(78,79)91-93(71,72)73/h25-28,36-41,43-45,63-64H,3-4,6,10-24,29-31H2,1-2H3,(H,53,65)(H,74,75)(H,76,77)(H,78,79)(H2,52,54,68)(H,55,66,69)(H,56,67,70)(H2,71,72,73)/t36?,37?,38?,39-,40-,41-,43-,44-,45-/m1/s1
• InChIKey: OOBDDVSAFQOMJU-WQKBAPRMSA-N
• XLogP: -2.41
• TPSA: 560.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1444.09
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The IUPAC name of [(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate (CID 157151296) is [(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate.

What is the SMILES notation for [(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The canonical SMILES for [(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is COC1C[C@H](n2cc(C#CCCCCc3cn(CCOCCOCCOCCOCCC(=O)NCC#Cc4cn([C@H]5CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O5)c(=O)nc4N)nn3)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(O)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO.

What is the InChIKey of [(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

The InChIKey is OOBDDVSAFQOMJU-WQKBAPRMSA-N. The full InChI is InChI=1S/C51H73N11O30P4/c1-32-25-60(50(69)55-47(32)66)45-24-38(39(29-63)87-45)90-94(74,75)85-31-41-37(80-2)23-44(89-41)62-27-34(48(67)56-51(62)70)8-5-3-4-6-10-35-28-59(58-57-35)13-15-82-17-19-84-21-20-83-18-16-81-14-11-42(65)53-12-7-9-33-26-61(49(68)54-46(33)52)43-22-36(64)40(88-43)30-86-95(76,77)92-96(78,79)91-93(71,72)73/h25-28,36-41,43-45,63-64H,3-4,6,10-24,29-31H2,1-2H3,(H,53,65)(H,74,75)(H,76,77)(H,78,79)(H2,52,54,68)(H,55,66,69)(H,56,67,70)(H2,71,72,73)/t36?,37?,38?,39-,40-,41-,43-,44-,45-/m1/s1.

What are the key properties of [(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate?

[(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate has a molecular weight of 1444.09 g/mol, XLogP of -2.41, 37 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-5-[5-[6-[1-[2-[2-[2-[2-[3-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]hex-1-ynyl]-2,4-dioxopyrimidin-1-yl]-3-methoxyoxolan-2-yl]methyl [(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate is sourced from PubChem (CID 157151296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).