[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

C44H46N5O12PS — CID 23419520

IUPAC[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=S)(OCCC#N)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H46N5O12PS/c1-28-24-48(42(53)46-40(28)51)38-22-34(58-30(3)50)37(60-38)27-57-62(63,56-21-13-20-45)61-35-23-39(49-25-29(2)41(52)47-43(49)54)59-36(35)26-55-44(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,24-25,34-39H,13,21-23,26-27H2,1-3H3,(H,46,51,53)(H,47,52,54)/t34-,35+,36+,37+,38+,39+,62?/m0/s1
InChIKeyKNEBEJKSIWBWRQ-YYSNYJCLSA-N
MW899.92 g/mol
LogP4.78
Rot. Bonds17

About [(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate

[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (PubChem CID 23419520) has the molecular formula C44H46N5O12PS and a molecular weight of 899.92 g/mol. Its IUPAC name is [(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
PubChem CID23419520
Molecular FormulaC44H46N5O12PS
Molecular Weight899.92 g/mol
Exact Mass899.26
IUPAC Name[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=S)(OCCC#N)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H46N5O12PS/c1-28-24-48(42(53)46-40(28)51)38-22-34(58-30(3)50)37(60-38)27-57-62(63,56-21-13-20-45)61-35-23-39(49-25-29(2)41(52)47-43(49)54)59-36(35)26-55-44(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,24-25,34-39H,13,21-23,26-27H2,1-3H3,(H,46,51,53)(H,47,52,54)/t34-,35+,36+,37+,38+,39+,62?/m0/s1
InChIKeyKNEBEJKSIWBWRQ-YYSNYJCLSA-N
XLogP4.78
TPSA215.19 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.92
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(1-cyano-2-methylpropan-2-yl) 2-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]acetate
CID 101226264
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphinothioyl]oxypropanenitrile
CID 102416468
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 101476967
[(2R,3S,5S)-2-[[[(2R,3S,5S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(hydroxymethyl)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 4-oxopentanoate
CID 101199068
1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11274485
[2-[[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propan-2-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 164684678
3-[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-5-[4-(2-methylpropylamino)-2-oxopyrimidin-1-yl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 101038036
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] (1,1,1-trichloro-2-methylpropan-2-yl) carbonate
CID 15725811
[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 101040279
1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10909140
1-[(2R,4R,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11755083
1-[(2R,4S,5R)-4-hydroxy-5-(trityloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 514178

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate (CID 23419520) is [(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=S)(OCCC#N)O[C@@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
The InChIKey is KNEBEJKSIWBWRQ-YYSNYJCLSA-N. The full InChI is InChI=1S/C44H46N5O12PS/c1-28-24-48(42(53)46-40(28)51)38-22-34(58-30(3)50)37(60-38)27-57-62(63,56-21-13-20-45)61-35-23-39(49-25-29(2)41(52)47-43(49)54)59-36(35)26-55-44(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,24-25,34-39H,13,21-23,26-27H2,1-3H3,(H,46,51,53)(H,47,52,54)/t34-,35+,36+,37+,38+,39+,62?/m0/s1.
What are the key properties of [(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate?
[(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate has a molecular weight of 899.92 g/mol, XLogP of 4.78, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-[[2-cyanoethoxy-[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate is sourced from PubChem (CID 23419520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).