[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate

C33H35N3O7S — CID 100941507

IUPAC[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@@H](N2CCCC2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H35N3O7S/c1-44(39,40)43-30-27(42-31(29(30)35-20-11-12-21-35)36-22-19-28(37)34-32(36)38)23-41-33(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-10,13-19,22,27,29-31H,11-12,20-21,23H2,1H3,(H,34,37,38)/t27-,29-,30+,31-/m1/s1
InChIKeyWPELWEPWATWIPB-WPFAILKGSA-N
MW617.72 g/mol
LogP3.25
Rot. Bonds10

About [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate (PubChem CID 100941507) has the molecular formula C33H35N3O7S and a molecular weight of 617.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
PubChem CID100941507
Molecular FormulaC33H35N3O7S
Molecular Weight617.72 g/mol
Exact Mass617.22
IUPAC Name[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H]1[C@@H](N2CCCC2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H35N3O7S/c1-44(39,40)43-30-27(42-31(29(30)35-20-11-12-21-35)36-22-19-28(37)34-32(36)38)23-41-33(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-10,13-19,22,27,29-31H,11-12,20-21,23H2,1H3,(H,34,37,38)/t27-,29-,30+,31-/m1/s1
InChIKeyWPELWEPWATWIPB-WPFAILKGSA-N
XLogP3.25
TPSA119.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.72
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-trityloxy-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 99653129
1-[4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 14161815
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
[(2R,3R,4R,5S)-4-bromo-5-(2,4-dioxopyrimidin-1-yl)-2-trityloxyoxolan-3-yl] methanesulfonate
CID 125115780
[4-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate
CID 14752962
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
1-[(2R,3S,4R,5R)-3-(methylamino)-4-(4-methylphenyl)sulfonyl-5-(trityloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14161827
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
1-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 11039002

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate (CID 100941507) is [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate is CS(=O)(=O)O[C@@H]1[C@@H](N2CCCC2)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate?
The InChIKey is WPELWEPWATWIPB-WPFAILKGSA-N. The full InChI is InChI=1S/C33H35N3O7S/c1-44(39,40)43-30-27(42-31(29(30)35-20-11-12-21-35)36-22-19-28(37)34-32(36)38)23-41-33(24-13-5-2-6-14-24,25-15-7-3-8-16-25)26-17-9-4-10-18-26/h2-10,13-19,22,27,29-31H,11-12,20-21,23H2,1H3,(H,34,37,38)/t27-,29-,30+,31-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate?
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate has a molecular weight of 617.72 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-pyrrolidin-1-yl-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 100941507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).