1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide

C12H19N3O7S — CID 174076838

IUPAC1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1OC
InChIInChI=1S/C12H19N3O7S/c1-13-23(18,19)6-7-9(20-2)10(21-3)11(22-7)15-5-4-8(16)14-12(15)17/h4-5,7,9-11,13H,6H2,1-3H3,(H,14,16,17)/t7-,9-,10-,11-/m1/s1
InChIKeyDHLZQQFIQTZVIC-QCNRFFRDSA-N
MW349.37 g/mol
LogP-1.99
Rot. Bonds6

About 1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide

1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide (PubChem CID 174076838) has the molecular formula C12H19N3O7S and a molecular weight of 349.37 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide
PubChem CID174076838
Molecular FormulaC12H19N3O7S
Molecular Weight349.37 g/mol
Exact Mass349.09
IUPAC Name1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1OC
InChIInChI=1S/C12H19N3O7S/c1-13-23(18,19)6-7-9(20-2)10(21-3)11(22-7)15-5-4-8(16)14-12(15)17/h4-5,7,9-11,13H,6H2,1-3H3,(H,14,16,17)/t7-,9-,10-,11-/m1/s1
InChIKeyDHLZQQFIQTZVIC-QCNRFFRDSA-N
XLogP-1.99
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 5-1.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]-N-methylmethanesulfonamide
CID 167095243
1-[(2S,4S,5R)-5-ethyl-3,4-dimethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465347
2-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]-N-methylethanesulfonamide
CID 164788422
1-[(2R,5R)-5-ethyl-3-methoxy-4-propan-2-yloxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174076442
1-[(2S,4R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 173465356
1-[(2R,5R)-5-ethyl-3-hydroxy-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70658640
[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethyl-4-methoxyoxolan-3-yl] dihydrogen phosphate
CID 153213214
1-[(2R,3S,5R)-5-ethyl-3-methoxy-4-prop-2-ynoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 174082533
1-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162263889
1-[(2R,3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 15333745
1-[(2S,4R)-2-(hydroxymethyl)-5-methoxy-3-oxabicyclo[4.1.0]heptan-4-yl]pyrimidine-2,4-dione
CID 174002533
1-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-4-hydroxy-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 164958906

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of 1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide (CID 174076838) is 1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for 1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for 1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide is CNS(=O)(=O)C[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1OC.
What is the InChIKey of 1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide?
The InChIKey is DHLZQQFIQTZVIC-QCNRFFRDSA-N. The full InChI is InChI=1S/C12H19N3O7S/c1-13-23(18,19)6-7-9(20-2)10(21-3)11(22-7)15-5-4-8(16)14-12(15)17/h4-5,7,9-11,13H,6H2,1-3H3,(H,14,16,17)/t7-,9-,10-,11-/m1/s1.
What are the key properties of 1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide?
1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide has a molecular weight of 349.37 g/mol, XLogP of -1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dimethoxyoxolan-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 174076838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).