2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile

C36H31N3O4Se — CID 101100703

IUPAC2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile
SMILESN#CC[C@H]1[C@@H]([Se]c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H31N3O4Se/c37-23-21-30-31(43-34(39-24-22-32(40)38-35(39)41)33(30)44-29-19-11-4-12-20-29)25-42-36(26-13-5-1-6-14-26,27-15-7-2-8-16-27)28-17-9-3-10-18-28/h1-20,22,24,30-31,33-34H,21,25H2,(H,38,40,41)/t30-,31-,33-,34-/m1/s1
InChIKeyZVXKLOPBLGFTCP-SSZIUWPISA-N
MW648.62 g/mol
LogP4.79
Rot. Bonds10

About 2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile

2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile (PubChem CID 101100703) has the molecular formula C36H31N3O4Se and a molecular weight of 648.62 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile
PubChem CID101100703
Molecular FormulaC36H31N3O4Se
Molecular Weight648.62 g/mol
Exact Mass649.15
IUPAC Name2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile
SMILESN#CC[C@H]1[C@@H]([Se]c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H31N3O4Se/c37-23-21-30-31(43-34(39-24-22-32(40)38-35(39)41)33(30)44-29-19-11-4-12-20-29)25-42-36(26-13-5-1-6-14-26,27-15-7-2-8-16-27)28-17-9-3-10-18-28/h1-20,22,24,30-31,33-34H,21,25H2,(H,38,40,41)/t30-,31-,33-,34-/m1/s1
InChIKeyZVXKLOPBLGFTCP-SSZIUWPISA-N
XLogP4.79
TPSA97.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-3-yl]acetonitrile
CID 102150200
1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 163284979
1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 12718291
1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 14161815
1-[(2R,3S,4S,5R)-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-phenylselanyl-3-prop-2-enoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15730376
1-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 124898084
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 51689230
1-[(2S,5S)-4-fluoro-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21157548
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 100941507
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 99653129
1-[(2R,3R,4S,5S)-4-amino-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 102439160
1-[(1R,2R,4S,5S)-6-benzyl-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-3-oxa-6-azabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 14375699

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile?
The IUPAC name of 2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile (CID 101100703) is 2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile.
What is the SMILES notation for 2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile?
The canonical SMILES for 2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile is N#CC[C@H]1[C@@H]([Se]c2ccccc2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile?
The InChIKey is ZVXKLOPBLGFTCP-SSZIUWPISA-N. The full InChI is InChI=1S/C36H31N3O4Se/c37-23-21-30-31(43-34(39-24-22-32(40)38-35(39)41)33(30)44-29-19-11-4-12-20-29)25-42-36(26-13-5-1-6-14-26,27-15-7-2-8-16-27)28-17-9-3-10-18-28/h1-20,22,24,30-31,33-34H,21,25H2,(H,38,40,41)/t30-,31-,33-,34-/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile?
2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile has a molecular weight of 648.62 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-phenylselanyl-2-(trityloxymethyl)oxolan-3-yl]acetonitrile is sourced from PubChem (CID 101100703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).