1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione

C10H12N2O7S — CID 140975499

IUPAC1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
SMILESCS(=O)(=O)[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]2O[C@H]21
InChIInChI=1S/C10H12N2O7S/c1-20(16,17)10(8-7(18-8)5(4-13)19-10)12-3-2-6(14)11-9(12)15/h2-3,5,7-8,13H,4H2,1H3,(H,11,14,15)/t5-,7-,8-,10+/m1/s1
InChIKeyPEIVNHYAQBGNQX-UZRKRJFESA-N
MW304.28 g/mol
LogP-2.65
Rot. Bonds3

About 1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione

1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione (PubChem CID 140975499) has the molecular formula C10H12N2O7S and a molecular weight of 304.28 g/mol. Its IUPAC name is 1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
PubChem CID140975499
Molecular FormulaC10H12N2O7S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Name1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
SMILESCS(=O)(=O)[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]2O[C@H]21
InChIInChI=1S/C10H12N2O7S/c1-20(16,17)10(8-7(18-8)5(4-13)19-10)12-3-2-6(14)11-9(12)15/h2-3,5,7-8,13H,4H2,1H3,(H,11,14,15)/t5-,7-,8-,10+/m1/s1
InChIKeyPEIVNHYAQBGNQX-UZRKRJFESA-N
XLogP-2.65
TPSA130.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 5-2.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-2-ethyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57017306
1-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 11880508
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657
1-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-propanoyloxolan-2-yl]pyrimidine-2,4-dione
CID 90013430
1-[(1S,2R,4R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 176801499
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
CID 163212134
CID 163212134
1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174539753
1-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-5-methyl-2,6-dioxabicyclo[3.2.0]heptan-1-yl]pyrimidine-2,4-dione
CID 122386656
1-[(2S,3R,4R,5R)-2-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 175755304
1-[(3aR,4R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
CID 126723773
1-[(2R,3S,4R,5R)-3-bromo-2-ethenyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174596840

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione (CID 140975499) is 1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione is CS(=O)(=O)[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]2O[C@H]21.
What is the InChIKey of 1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
The InChIKey is PEIVNHYAQBGNQX-UZRKRJFESA-N. The full InChI is InChI=1S/C10H12N2O7S/c1-20(16,17)10(8-7(18-8)5(4-13)19-10)12-3-2-6(14)11-9(12)15/h2-3,5,7-8,13H,4H2,1H3,(H,11,14,15)/t5-,7-,8-,10+/m1/s1.
What are the key properties of 1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione?
1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione has a molecular weight of 304.28 g/mol, XLogP of -2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4R,5R)-4-(hydroxymethyl)-2-methylsulfonyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 140975499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).