1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione

C10H13BrN2O7S — CID 67636389

IUPAC1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCS(=O)(=O)[C@]1(O)C(Br)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C10H13BrN2O7S/c1-21(18,19)10(17)5(4-14)20-8(7(10)11)13-3-2-6(15)12-9(13)16/h2-3,5,7-8,14,17H,4H2,1H3,(H,12,15,16)/t5-,7?,8-,10+/m1/s1
InChIKeyBVFOOCPWXWONAL-KQMUTXFVSA-N
MW385.19 g/mol
LogP-2.08
Rot. Bonds3

About 1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 67636389) has the molecular formula C10H13BrN2O7S and a molecular weight of 385.19 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID67636389
Molecular FormulaC10H13BrN2O7S
Molecular Weight385.19 g/mol
Exact Mass383.96
IUPAC Name1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione
SMILESCS(=O)(=O)[C@]1(O)C(Br)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C10H13BrN2O7S/c1-21(18,19)10(17)5(4-14)20-8(7(10)11)13-3-2-6(15)12-9(13)16/h2-3,5,7-8,14,17H,4H2,1H3,(H,12,15,16)/t5-,7?,8-,10+/m1/s1
InChIKeyBVFOOCPWXWONAL-KQMUTXFVSA-N
XLogP-2.08
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.19
LogP ≤ 5-2.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]phosphonic acid
CID 138471013
3-[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]prop-2-enal
CID 88658414
1-[(1S,2R,4R,5S)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidine-2,4-dione
CID 23624086
1-[(3R,4S,5R)-4-(2-deuterioethynyl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 140973491
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
ethane;1-[(3S,5S)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 144654171
[[(2R,3R,4S,5R)-4-amino-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyamino]phosphonous acid
CID 152756225
1-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl](2,4,5,6-13C4)pyrimidine-2,4-dione
CID 171037880
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]pyrimidine-2,4-dione
CID 76973315
1-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 638039
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 6029
1-[(8R)-4,8-dihydroxy-7-(hydroxymethyl)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-5-yl]pyrimidine-2,4-dione
CID 71171817

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione (CID 67636389) is 1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione is CS(=O)(=O)[C@]1(O)C(Br)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is BVFOOCPWXWONAL-KQMUTXFVSA-N. The full InChI is InChI=1S/C10H13BrN2O7S/c1-21(18,19)10(17)5(4-14)20-8(7(10)11)13-3-2-6(15)12-9(13)16/h2-3,5,7-8,14,17H,4H2,1H3,(H,12,15,16)/t5-,7?,8-,10+/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 385.19 g/mol, XLogP of -2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-3-bromo-4-hydroxy-5-(hydroxymethyl)-4-methylsulfonyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67636389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).