[(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate

C39H42Cl2N8O15P2 — CID 137167816

About [(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate

[(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate (PubChem CID 137167816) has the molecular formula C39H42Cl2N8O15P2 and a molecular weight of 995.66 g/mol. Its IUPAC name is [(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate.

Molecular Properties

• Compound Name: [(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate
• PubChem CID: 137167816
• Molecular Formula: C39H42Cl2N8O15P2
• Molecular Weight: 995.66 g/mol
• Exact Mass: 994.16
• IUPAC Name: [(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate
• SMILES: Cc1cn([C@@H]2C[C@H](O[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)[C@H](CO[P@](=O)(Oc3ccc(Cl)cc3)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C39H42Cl2N8O15P2/c1-21(2)35(51)45-38-44-34-33(37(53)46-38)43-20-49(34)32-15-27(29(18-50)59-32)63-66(56,62-26-11-7-24(41)8-12-26)58-19-30-28(16-31(60-30)48-17-22(3)36(52)47-39(48)54)64-65(55,57-14-4-13-42)61-25-9-5-23(40)6-10-25/h5-12,17,20-21,27-32,50H,4,14-16,18-19H2,1-3H3,(H,47,52,54)(H2,44,45,46,51,53)/t27-,28+,29-,30+,31+,32-,65-,66-/m1/s1
• InChIKey: LZKPMFUJTWJVFX-MSQCNOBHSA-N
• XLogP: 5.54
• TPSA: 299.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate?

The IUPAC name of [(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate (CID 137167816) is [(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate.

What is the SMILES notation for [(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate?

The canonical SMILES for [(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate is Cc1cn([C@@H]2C[C@H](O[P@](=O)(OCCC#N)Oc3ccc(Cl)cc3)[C@H](CO[P@](=O)(Oc3ccc(Cl)cc3)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate?

The InChIKey is LZKPMFUJTWJVFX-MSQCNOBHSA-N. The full InChI is InChI=1S/C39H42Cl2N8O15P2/c1-21(2)35(51)45-38-44-34-33(37(53)46-38)43-20-49(34)32-15-27(29(18-50)59-32)63-66(56,62-26-11-7-24(41)8-12-26)58-19-30-28(16-31(60-30)48-17-22(3)36(52)47-39(48)54)64-65(55,57-14-4-13-42)61-25-9-5-23(40)6-10-25/h5-12,17,20-21,27-32,50H,4,14-16,18-19H2,1-3H3,(H,47,52,54)(H2,44,45,46,51,53)/t27-,28+,29-,30+,31+,32-,65-,66-/m1/s1.

What are the key properties of [(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate?

[(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate has a molecular weight of 995.66 g/mol, XLogP of 5.54, 19 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5S)-3-[(4-chlorophenoxy)-(2-cyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-chlorophenyl) [(2R,3R,5R)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] phosphate is sourced from PubChem (CID 137167816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).