(3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile

C54H69N6O11PSSi2 — CID 101001848

IUPAC(3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile
SMILESCc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](COP(=S)(O[C@H](CC#N)Cc3cc4ccccc4[nH]3)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C54H69N6O11PSSi2/c1-35-31-59(51(63)57-49(35)61)47-29-43(46(68-47)34-66-74(9,10)53(3,4)5)70-72(73,69-39(25-26-55)28-38-27-37-19-17-18-24-42(37)56-38)65-33-45-44(30-48(67-45)60-32-36(2)50(62)58-52(60)64)71-75(54(6,7)8,40-20-13-11-14-21-40)41-22-15-12-16-23-41/h11-24,27,31-32,39,43-48,56H,25,28-30,33-34H2,1-10H3,(H,57,61,63)(H,58,62,64)/t39-,43+,44+,45-,46-,47-,48-,72?/m1/s1
InChIKeyVBCRTRPRKHLIGH-FBEUCCCLSA-N
MW1097.39 g/mol
LogP7.89
Rot. Bonds19

About (3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile

(3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile (PubChem CID 101001848) has the molecular formula C54H69N6O11PSSi2 and a molecular weight of 1097.39 g/mol. Its IUPAC name is (3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile.

Molecular Properties

Compound Name(3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile
PubChem CID101001848
Molecular FormulaC54H69N6O11PSSi2
Molecular Weight1097.39 g/mol
Exact Mass1096.40
IUPAC Name(3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile
SMILESCc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](COP(=S)(O[C@H](CC#N)Cc3cc4ccccc4[nH]3)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
InChIInChI=1S/C54H69N6O11PSSi2/c1-35-31-59(51(63)57-49(35)61)47-29-43(46(68-47)34-66-74(9,10)53(3,4)5)70-72(73,69-39(25-26-55)28-38-27-37-19-17-18-24-42(37)56-38)65-33-45-44(30-48(67-45)60-32-36(2)50(62)58-52(60)64)71-75(54(6,7)8,40-20-13-11-14-21-40)41-22-15-12-16-23-41/h11-24,27,31-32,39,43-48,56H,25,28-30,33-34H2,1-10H3,(H,57,61,63)(H,58,62,64)/t39-,43+,44+,45-,46-,47-,48-,72?/m1/s1
InChIKeyVBCRTRPRKHLIGH-FBEUCCCLSA-N
XLogP7.89
TPSA213.91 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.39
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile with MolForge

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Related Compounds

1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175861631
1-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(3,5-dimethyl-2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11766595
1-[5-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164686528
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-prop-2-enoxyphosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134976261
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-(2-hydroxyethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57408004
1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101010322
S-[2-bromo-1-[(2R,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl] ethanethioate
CID 176850640
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-methylphosphinothioyl]oxy-methylphosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101010327
1-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11556527
1-[(2R,4S,5R)-4-(1H-benzimidazol-2-yloxy)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11178940
1-[(2R,4S,5R)-4-[tert-butyl(diphenyl)silyl]oxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15101776
1-[(2R,4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[methoxy(methyl)phosphoryl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 101168159

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile?
The IUPAC name of (3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile (CID 101001848) is (3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile.
What is the SMILES notation for (3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile?
The canonical SMILES for (3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile is Cc1cn([C@H]2C[C@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](COP(=S)(O[C@H](CC#N)Cc3cc4ccccc4[nH]3)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O.
What is the InChIKey of (3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile?
The InChIKey is VBCRTRPRKHLIGH-FBEUCCCLSA-N. The full InChI is InChI=1S/C54H69N6O11PSSi2/c1-35-31-59(51(63)57-49(35)61)47-29-43(46(68-47)34-66-74(9,10)53(3,4)5)70-72(73,69-39(25-26-55)28-38-27-37-19-17-18-24-42(37)56-38)65-33-45-44(30-48(67-45)60-32-36(2)50(62)58-52(60)64)71-75(54(6,7)8,40-20-13-11-14-21-40)41-22-15-12-16-23-41/h11-24,27,31-32,39,43-48,56H,25,28-30,33-34H2,1-10H3,(H,57,61,63)(H,58,62,64)/t39-,43+,44+,45-,46-,47-,48-,72?/m1/s1.
What are the key properties of (3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile?
(3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile has a molecular weight of 1097.39 g/mol, XLogP of 7.89, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2R,3S,5R)-3-[tert-butyl(diphenyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-4-(1H-indol-2-yl)butanenitrile is sourced from PubChem (CID 101001848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).