[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate

C99H133N11O25P2Si — CID 159017560

About [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate

[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate (PubChem CID 159017560) has the molecular formula C99H133N11O25P2Si and a molecular weight of 1967.24 g/mol. Its IUPAC name is [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
• PubChem CID: 159017560
• Molecular Formula: C99H133N11O25P2Si
• Molecular Weight: 1967.24 g/mol
• Exact Mass: 1965.87
• IUPAC Name: [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
• SMILES: [C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cc(C)c(=O)n(C(=O)c3cc(C)c(C)c(OCCCCCCCCCCCCCCCCCC)c3)c2=O)C[C@H]1OC(=O)CCC(C)=O)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C99H133N11O25P2Si/c1-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-51-123-76-55-70(54-65(4)69(76)8)93(117)110-92(116)67(6)59-108(97(110)119)83-56-77(131-84(112)48-39-68(7)111)80(130-83)62-128-137(120,127-53-50-101-13)134-78-57-82(107-58-66(5)90(114)106-96(107)118)129-79(78)61-126-136(125-52-49-100-12)133-86-81(60-124-99(71-37-34-33-35-38-71,72-40-44-74(121-14)45-41-72)73-42-46-75(122-15)47-43-73)132-94(87(86)135-138(16,17)98(9,10)11)109-63-102-85-88(109)103-95(105-91(85)115)104-89(113)64(2)3/h33-35,37-38,40-47,54-55,58-59,63-64,77-83,86-87,94H,18-32,36,39,48-53,56-57,60-62H2,1-11,14-17H3,(H,106,114,118)(H2,103,104,105,113,115)/t77-,78-,79-,80-,81-,82-,83-,86+,87?,94-,136?,137?/m1/s1
• InChIKey: JTGZTHJGZDRYDB-YNNWUMFHSA-N
• XLogP: 17.03
• TPSA: 406.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 54
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1967.24
LogP ≤ 5	17.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate (CID 159017560) is [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate is [C-]#[N+]CCOP(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(=O)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cc(C)c(=O)n(C(=O)c3cc(C)c(C)c(OCCCCCCCCCCCCCCCCCC)c3)c2=O)C[C@H]1OC(=O)CCC(C)=O)O[C@@H]1C(O[Si](C)(C)C(C)(C)C)[C@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)O[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.

What is the InChIKey of [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?

The InChIKey is JTGZTHJGZDRYDB-YNNWUMFHSA-N. The full InChI is InChI=1S/C99H133N11O25P2Si/c1-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-51-123-76-55-70(54-65(4)69(76)8)93(117)110-92(116)67(6)59-108(97(110)119)83-56-77(131-84(112)48-39-68(7)111)80(130-83)62-128-137(120,127-53-50-101-13)134-78-57-82(107-58-66(5)90(114)106-96(107)118)129-79(78)61-126-136(125-52-49-100-12)133-86-81(60-124-99(71-37-34-33-35-38-71,72-40-44-74(121-14)45-41-72)73-42-46-75(122-15)47-43-73)132-94(87(86)135-138(16,17)98(9,10)11)109-63-102-85-88(109)103-95(105-91(85)115)104-89(113)64(2)3/h33-35,37-38,40-47,54-55,58-59,63-64,77-83,86-87,94H,18-32,36,39,48-53,56-57,60-62H2,1-11,14-17H3,(H,106,114,118)(H2,103,104,105,113,115)/t77-,78-,79-,80-,81-,82-,83-,86+,87?,94-,136?,137?/m1/s1.

What are the key properties of [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?

[(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate has a molecular weight of 1967.24 g/mol, XLogP of 17.03, 54 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-2-[[[(2R,3R,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphanyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-5-[3-(3,4-dimethyl-5-octadecoxybenzoyl)-5-methyl-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 159017560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).