bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate

C34H60N3O13P3Si3 — CID 163675321

IUPACbis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate
SMILESC#CCCCCC#Cc1cn([C@H]2C[C@@H](OCC)[C@@H](CNP(=O)(OCCCCC#C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H60N3O13P3Si3/c1-13-16-18-20-21-22-24-29-28-37(34(39)36-33(29)38)32-26-30(43-15-3)31(45-32)27-35-51(40,44-25-23-19-17-14-2)46-52(41,48-54(4,5)6)47-53(42,49-55(7,8)9)50-56(10,11)12/h1-2,28,30-32H,15-21,23,25-27H2,3-12H3,(H,35,40)(H,36,38,39)/t30-,31-,32-,51?,52?/m1/s1
InChIKeyWOCSJRAIZHPJPZ-SFADVYPDSA-N
MW896.04 g/mol
LogP8.10
Rot. Bonds24

About bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate

bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate (PubChem CID 163675321) has the molecular formula C34H60N3O13P3Si3 and a molecular weight of 896.04 g/mol. Its IUPAC name is bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate.

Molecular Properties

Compound Namebis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate
PubChem CID163675321
Molecular FormulaC34H60N3O13P3Si3
Molecular Weight896.04 g/mol
Exact Mass895.26
IUPAC Namebis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate
SMILESC#CCCCCC#Cc1cn([C@H]2C[C@@H](OCC)[C@@H](CNP(=O)(OCCCCC#C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C34H60N3O13P3Si3/c1-13-16-18-20-21-22-24-29-28-37(34(39)36-33(29)38)32-26-30(43-15-3)31(45-32)27-35-51(40,44-25-23-19-17-14-2)46-52(41,48-54(4,5)6)47-53(42,49-55(7,8)9)50-56(10,11)12/h1-2,28,30-32H,15-21,23,25-27H2,3-12H3,(H,35,40)(H,36,38,39)/t30-,31-,32-,51?,52?/m1/s1
InChIKeyWOCSJRAIZHPJPZ-SFADVYPDSA-N
XLogP8.10
TPSA191.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.04
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate with MolForge

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Related Compounds

[[hex-5-ynoxy-[[(2R,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]phosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 153446295
1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 121356688
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 101453940
5-hepta-1,6-diynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403818
[[(2R,5R)-5-(5-hexa-1,5-diynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88556995
[(2R,3S,5R)-5-[5-(8-aminooct-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 10578106
[(2R,5R)-3-[furan-2-ylmethoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5R)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 118284182
3-[[(2R,3R,5R)-2-(deuteriooxymethyl)-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;tritiomethane
CID 157096399
dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
CID 59414838
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179
5-(6-hydroxyhex-1-ynyl)-1-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70953350
[[(3R,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129121118

Frequently Asked Questions

What is the IUPAC name of bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate?
The IUPAC name of bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate (CID 163675321) is bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate.
What is the SMILES notation for bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate?
The canonical SMILES for bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate is C#CCCCCC#Cc1cn([C@H]2C[C@@H](OCC)[C@@H](CNP(=O)(OCCCCC#C)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate?
The InChIKey is WOCSJRAIZHPJPZ-SFADVYPDSA-N. The full InChI is InChI=1S/C34H60N3O13P3Si3/c1-13-16-18-20-21-22-24-29-28-37(34(39)36-33(29)38)32-26-30(43-15-3)31(45-32)27-35-51(40,44-25-23-19-17-14-2)46-52(41,48-54(4,5)6)47-53(42,49-55(7,8)9)50-56(10,11)12/h1-2,28,30-32H,15-21,23,25-27H2,3-12H3,(H,35,40)(H,36,38,39)/t30-,31-,32-,51?,52?/m1/s1.
What are the key properties of bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate?
bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate has a molecular weight of 896.04 g/mol, XLogP of 8.10, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trimethylsilyloxy)phosphoryl [[[(2R,3R,5R)-3-ethoxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylamino]-hex-5-ynoxyphosphoryl] trimethylsilyl phosphate is sourced from PubChem (CID 163675321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).