[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate

C64H68N9O16P — CID 59386149

About [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate

[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate (PubChem CID 59386149) has the molecular formula C64H68N9O16P and a molecular weight of 1250.27 g/mol. Its IUPAC name is [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
• PubChem CID: 59386149
• Molecular Formula: C64H68N9O16P
• Molecular Weight: 1250.27 g/mol
• Exact Mass: 1249.45
• IUPAC Name: [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
• SMILES: [C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cc(C#CCNC(=O)CCC(C)C)c(=O)[nH]c2=O)C[C@H]1OC(=O)CCC(C)=O)O[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C64H68N9O16P/c1-41(2)19-29-54(75)66-31-13-16-44-36-72(63(79)71-62(44)78)55-34-50(88-57(76)30-20-42(3)74)53(87-55)38-85-90(80,84-33-32-65-4)89-51-35-56(73-40-69-58-59(67-39-68-60(58)73)70-61(77)43-14-9-7-10-15-43)86-52(51)37-83-64(45-17-11-8-12-18-45,46-21-25-48(81-5)26-22-46)47-23-27-49(82-6)28-24-47/h7-12,14-15,17-18,21-28,36,39-41,50-53,55-56H,19-20,29-35,37-38H2,1-3,5-6H3,(H,66,75)(H,71,78,79)(H,67,68,70,77)/t50-,51-,52-,53-,55-,56-,90?/m1/s1
• InChIKey: XOUDVTJNCDQIBM-JEBBSSLDSA-N
• XLogP: 7.86
• TPSA: 295.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.27
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate (CID 59386149) is [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate is [C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cc(C#CCNC(=O)CCC(C)C)c(=O)[nH]c2=O)C[C@H]1OC(=O)CCC(C)=O)O[C@@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?

The InChIKey is XOUDVTJNCDQIBM-JEBBSSLDSA-N. The full InChI is InChI=1S/C64H68N9O16P/c1-41(2)19-29-54(75)66-31-13-16-44-36-72(63(79)71-62(44)78)55-34-50(88-57(76)30-20-42(3)74)53(87-55)38-85-90(80,84-33-32-65-4)89-51-35-56(73-40-69-58-59(67-39-68-60(58)73)70-61(77)43-14-9-7-10-15-43)86-52(51)37-83-64(45-17-11-8-12-18-45,46-21-25-48(81-5)26-22-46)47-23-27-49(82-6)28-24-47/h7-12,14-15,17-18,21-28,36,39-41,50-53,55-56H,19-20,29-35,37-38H2,1-3,5-6H3,(H,66,75)(H,71,78,79)(H,67,68,70,77)/t50-,51-,52-,53-,55-,56-,90?/m1/s1.

What are the key properties of [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?

[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate has a molecular weight of 1250.27 g/mol, XLogP of 7.86, 28 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[5-[3-(4-methylpentanoylamino)prop-1-ynyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 59386149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).