[(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate

C11H15N3O6S — CID 10990740

IUPAC[(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1O[C@]2(n3ccc(=O)[nH]c3=O)CN[C@@H]1C2
InChIInChI=1S/C11H15N3O6S/c1-21(17,18)19-5-8-7-4-11(20-8,6-12-7)14-3-2-9(15)13-10(14)16/h2-3,7-8,12H,4-6H2,1H3,(H,13,15,16)/t7-,8-,11+/m1/s1
InChIKeySMKZAOQRKJEYFT-XLDPMVHQSA-N
MW317.32 g/mol
LogP-2.07
Rot. Bonds4

About [(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate

[(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate (PubChem CID 10990740) has the molecular formula C11H15N3O6S and a molecular weight of 317.32 g/mol. Its IUPAC name is [(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate
PubChem CID10990740
Molecular FormulaC11H15N3O6S
Molecular Weight317.32 g/mol
Exact Mass317.07
IUPAC Name[(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1O[C@]2(n3ccc(=O)[nH]c3=O)CN[C@@H]1C2
InChIInChI=1S/C11H15N3O6S/c1-21(17,18)19-5-8-7-4-11(20-8,6-12-7)14-3-2-9(15)13-10(14)16/h2-3,7-8,12H,4-6H2,1H3,(H,13,15,16)/t7-,8-,11+/m1/s1
InChIKeySMKZAOQRKJEYFT-XLDPMVHQSA-N
XLogP-2.07
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 5-2.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 14562047
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-methylsulfonyloxyoxolan-2-yl]methyl methanesulfonate
CID 11246083
[(2R,3R,4R,5R)-4-chloro-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)oxolan-3-yl] acetate
CID 121002322
[(3S,5S)-5-(2,4-dioxopyrimidin-1-yl)-2-(methylsulfonyloxymethyl)-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methyl methanesulfonate
CID 11082688
1-[(2R,4S,5R)-2-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57017306
1-[(2S,4S,5R)-2-amino-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 66967692
1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 140975499
1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174539753
1-[(2S,4S,5R)-5-(aminomethyl)-4-hydroxy-2-iodooxolan-2-yl]pyrimidine-2,4-dione
CID 140976474
N,N-diethylethanamine;1-[(2S,4S,5R)-2-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 175888837
(2R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 91138165
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-phenyloxolan-2-yl]pyrimidine-2,4-dione
CID 67021878

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate?
The IUPAC name of [(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate (CID 10990740) is [(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate?
The canonical SMILES for [(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1O[C@]2(n3ccc(=O)[nH]c3=O)CN[C@@H]1C2.
What is the InChIKey of [(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate?
The InChIKey is SMKZAOQRKJEYFT-XLDPMVHQSA-N. The full InChI is InChI=1S/C11H15N3O6S/c1-21(17,18)19-5-8-7-4-11(20-8,6-12-7)14-3-2-9(15)13-10(14)16/h2-3,7-8,12H,4-6H2,1H3,(H,13,15,16)/t7-,8-,11+/m1/s1.
What are the key properties of [(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate?
[(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate has a molecular weight of 317.32 g/mol, XLogP of -2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4R)-1-(2,4-dioxopyrimidin-1-yl)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]methyl methanesulfonate is sourced from PubChem (CID 10990740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).