[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate

C42H68N8O12P- — CID 170587047

About [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate (PubChem CID 170587047) has the molecular formula C42H68N8O12P- and a molecular weight of 908.02 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate
• PubChem CID: 170587047
• Molecular Formula: C42H68N8O12P-
• Molecular Weight: 908.02 g/mol
• Exact Mass: 907.47
• IUPAC Name: [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate
• SMILES: CCCCCCCCCCCCCCCCCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1OP(=O)([O-])OC)C(=O)C[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC
• InChI: InChI=1S/C42H69N8O12P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-48(33(52)24-29-31(26-56-2)61-40(35(29)57-3)49-23-21-32(51)47-42(49)53)25-30-36(62-63(54,55)59-5)37(58-4)41(60-30)50-28-46-34-38(43)44-27-45-39(34)50/h21,23,27-31,35-37,40-41H,6-20,22,24-26H2,1-5H3,(H,54,55)(H2,43,44,45)(H,47,51,53)/p-1/t29-,30-,31-,35-,36-,37-,40-,41-/m1/s1
• InChIKey: JTRKQMLUBITTOV-VOFWGZROSA-M
• XLogP: 4.64
• TPSA: 249.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.02
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

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 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate?

The IUPAC name of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate (CID 170587047) is [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate is CCCCCCCCCCCCCCCCCN(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1OP(=O)([O-])OC)C(=O)C[C@H]1[C@@H](OC)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC.

What is the InChIKey of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate?

The InChIKey is JTRKQMLUBITTOV-VOFWGZROSA-M. The full InChI is InChI=1S/C42H69N8O12P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-48(33(52)24-29-31(26-56-2)61-40(35(29)57-3)49-23-21-32(51)47-42(49)53)25-30-36(62-63(54,55)59-5)37(58-4)41(60-30)50-28-46-34-38(43)44-27-45-39(34)50/h21,23,27-31,35-37,40-41H,6-20,22,24-26H2,1-5H3,(H,54,55)(H2,43,44,45)(H,47,51,53)/p-1/t29-,30-,31-,35-,36-,37-,40-,41-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate?

[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate has a molecular weight of 908.02 g/mol, XLogP of 4.64, 29 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-2-(methoxymethyl)oxolan-3-yl]acetyl]-heptadecylamino]methyl]-4-methoxyoxolan-3-yl] methyl phosphate is sourced from PubChem (CID 170587047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).