[(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate

C25H27N5O8S — CID 72714145

IUPAC[(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@](CN=[N+]=[N-])(COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C25H27N5O8S/c1-39(33,34)38-21-22(36-15-19-10-6-3-7-11-19)25(16-27-29-26,17-35-14-18-8-4-2-5-9-18)37-23(21)30-13-12-20(31)28-24(30)32/h2-13,21-23H,14-17H2,1H3,(H,28,31,32)/t21-,22+,23-,25-/m1/s1
InChIKeyAQVPYDXIHATCFK-STAYPELNSA-N
MW557.59 g/mol
LogP2.26
Rot. Bonds12

About [(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate

[(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate (PubChem CID 72714145) has the molecular formula C25H27N5O8S and a molecular weight of 557.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate
PubChem CID72714145
Molecular FormulaC25H27N5O8S
Molecular Weight557.59 g/mol
Exact Mass557.16
IUPAC Name[(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@](CN=[N+]=[N-])(COCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C25H27N5O8S/c1-39(33,34)38-21-22(36-15-19-10-6-3-7-11-19)25(16-27-29-26,17-35-14-18-8-4-2-5-9-18)37-23(21)30-13-12-20(31)28-24(30)32/h2-13,21-23H,14-17H2,1H3,(H,28,31,32)/t21-,22+,23-,25-/m1/s1
InChIKeyAQVPYDXIHATCFK-STAYPELNSA-N
XLogP2.26
TPSA174.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,4S,5R)-5-(azidomethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 72714144
[(2R,3S,4S,5S)-2-(2,4-dioxopyrimidin-1-yl)-5-[(methylideneamino)oxymethyl]-4-(naphthalen-2-ylmethoxy)-5-(naphthalen-2-ylmethoxymethyl)oxolan-3-yl] methanesulfonate
CID 45104737
[(2R,3R,4R)-2-(2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 89183407
1-[(2R,3S,4S,5R)-5-(fluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 122516438
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
1-[(2R,3R,4R,5R)-5-(azidomethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 10789669
1-[(2R,3S,4S,5R)-5-(azidomethyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129152351
1-[5-(fluoromethyl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 123486478
1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 177248449
1-[(2R,3S,4S,5R)-5-(difluoromethyl)-3-hydroxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 118294339
[(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate
CID 11082688
[(2R,3S,4S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-5,5-bis(methylsulfonyloxymethyl)-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 10974383

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate (CID 72714145) is [(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@](CN=[N+]=[N-])(COCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate?
The InChIKey is AQVPYDXIHATCFK-STAYPELNSA-N. The full InChI is InChI=1S/C25H27N5O8S/c1-39(33,34)38-21-22(36-15-19-10-6-3-7-11-19)25(16-27-29-26,17-35-14-18-8-4-2-5-9-18)37-23(21)30-13-12-20(31)28-24(30)32/h2-13,21-23H,14-17H2,1H3,(H,28,31,32)/t21-,22+,23-,25-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate?
[(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate has a molecular weight of 557.59 g/mol, XLogP of 2.26, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(azidomethyl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 72714145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).