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

C10H13N5O6S — CID 14842989

IUPAC[(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C10H13N5O6S/c1-22(18,19)21-6-4-9(20-7(6)5-12-14-11)15-3-2-8(16)13-10(15)17/h2-3,6-7,9H,4-5H2,1H3,(H,13,16,17)/t6-,7+,9+/m0/s1
InChIKeyIHHGHPJODWCXIA-LKEWCRSYSA-N
MW331.31 g/mol
LogP-0.52
Rot. Bonds5

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

[(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate (PubChem CID 14842989) has the molecular formula C10H13N5O6S and a molecular weight of 331.31 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
PubChem CID14842989
Molecular FormulaC10H13N5O6S
Molecular Weight331.31 g/mol
Exact Mass331.06
IUPAC Name[(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
SMILESCS(=O)(=O)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CN=[N+]=[N-]
InChIInChI=1S/C10H13N5O6S/c1-22(18,19)21-6-4-9(20-7(6)5-12-14-11)15-3-2-8(16)13-10(15)17/h2-3,6-7,9H,4-5H2,1H3,(H,13,16,17)/t6-,7+,9+/m0/s1
InChIKeyIHHGHPJODWCXIA-LKEWCRSYSA-N
XLogP-0.52
TPSA156.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
CID 11246083
[(3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 174149552
1-[(4R,6R)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 173482334
1-[(4R,5S)-4-trimethylsilyloxy-5-(trimethylsilyloxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6427735
1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71340951
1-[(2R,4S,5S)-4-azido-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 10785196
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
[5-(2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methoxy-N-oxophosphonamidic acid
CID 170081776
[(2R,3R,5R)-2-ethyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate
CID 58834055
1-[(2R,5R)-4,5-diethyloxolan-2-yl]pyrimidine-2,4-dione
CID 58159388
1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 14562102
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyloxolan-3-yl] methyl hydrogen phosphate
CID 58319643

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate (CID 14842989) is [(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate is CS(=O)(=O)O[C@H]1C[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CN=[N+]=[N-].
What is the InChIKey of [(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?
The InChIKey is IHHGHPJODWCXIA-LKEWCRSYSA-N. The full InChI is InChI=1S/C10H13N5O6S/c1-22(18,19)21-6-4-9(20-7(6)5-12-14-11)15-3-2-8(16)13-10(15)17/h2-3,6-7,9H,4-5H2,1H3,(H,13,16,17)/t6-,7+,9+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate?
[(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate has a molecular weight of 331.31 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(azidomethyl)-5-(2,4-dioxopyrimidin-1-yl)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 14842989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).