[[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate

C20H29N7O21P4 — CID 88934797

About [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate

[[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate (PubChem CID 88934797) has the molecular formula C20H29N7O21P4 and a molecular weight of 827.38 g/mol. Its IUPAC name is [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate.

Molecular Properties

• Compound Name: [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
• PubChem CID: 88934797
• Molecular Formula: C20H29N7O21P4
• Molecular Weight: 827.38 g/mol
• Exact Mass: 827.04
• IUPAC Name: [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate
• SMILES: Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(OO)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C(O)C3O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H29N7O21P4/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(43-12)4-41-50(36,37)47-52(40,45-33)48-51(38,39)46-49(34,35)42-5-11-14(29)15(30)19(44-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30,33H,2,4-5H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H2,21,22,23)(H,25,31,32)/t9?,10-,11-,12-,14?,15?,19-,52?/m1/s1
• InChIKey: CYGBHPJNUGGKES-AYOZYBNISA-N
• XLogP: -1.48
• TPSA: 408.21 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.38
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate?

The IUPAC name of [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate (CID 88934797) is [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate.

What is the SMILES notation for [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate?

The canonical SMILES for [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate is Cc1cn([C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(OO)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C(O)C3O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate?

The InChIKey is CYGBHPJNUGGKES-AYOZYBNISA-N. The full InChI is InChI=1S/C20H29N7O21P4/c1-8-3-26(20(32)25-18(8)31)12-2-9(28)10(43-12)4-41-50(36,37)47-52(40,45-33)48-51(38,39)46-49(34,35)42-5-11-14(29)15(30)19(44-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28-30,33H,2,4-5H2,1H3,(H,34,35)(H,36,37)(H,38,39)(H2,21,22,23)(H,25,31,32)/t9?,10-,11-,12-,14?,15?,19-,52?/m1/s1.

What are the key properties of [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate?

[[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate has a molecular weight of 827.38 g/mol, XLogP of -1.48, 15 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydroxy [hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphate is sourced from PubChem (CID 88934797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).