(2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

C10H10BrN3O5 — CID 10568534

IUPAC(2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1Br
InChIInChI=1S/C10H10BrN3O5/c11-8-7(17)5(3-15)19-10(8,4-12)14-2-1-6(16)13-9(14)18/h1-2,5,7-8,15,17H,3H2,(H,13,16,18)/t5-,7-,8+,10-/m1/s1
InChIKeyBLVOFOSUKLPRIV-PJGXCUNHSA-N
MW332.11 g/mol
LogP-1.77
Rot. Bonds2

About (2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile

(2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 10568534) has the molecular formula C10H10BrN3O5 and a molecular weight of 332.11 g/mol. Its IUPAC name is (2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID10568534
Molecular FormulaC10H10BrN3O5
Molecular Weight332.11 g/mol
Exact Mass330.98
IUPAC Name(2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1Br
InChIInChI=1S/C10H10BrN3O5/c11-8-7(17)5(3-15)19-10(8,4-12)14-2-1-6(16)13-9(14)18/h1-2,5,7-8,15,17H,3H2,(H,13,16,18)/t5-,7-,8+,10-/m1/s1
InChIKeyBLVOFOSUKLPRIV-PJGXCUNHSA-N
XLogP-1.77
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-5-ethyl-3-hydroxy-4-methyloxolane-2-carbonitrile
CID 122472827
(2R,5S)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 91138165
1-[(3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67732608
(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 70674775
2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 123994788
[(2S,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy hypobromite
CID 87666373
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-nitrosooxolan-2-yl]pyrimidine-2,4-dione
CID 151862657
1-[(2S,3R,4R,5R)-2,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 66682129
1-[(2R,3R,4S,5R)-2-[(E)-2-bromoethenyl]-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 87294407
CID 163212134
CID 163212134
1-[(4S,5R)-2-bromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 174539753
2-[(2R,3R,4S,5R)-2-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]acetic acid
CID 118606673

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile (CID 10568534) is (2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is N#C[C@@]1(n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H](O)[C@@H]1Br.
What is the InChIKey of (2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is BLVOFOSUKLPRIV-PJGXCUNHSA-N. The full InChI is InChI=1S/C10H10BrN3O5/c11-8-7(17)5(3-15)19-10(8,4-12)14-2-1-6(16)13-9(14)18/h1-2,5,7-8,15,17H,3H2,(H,13,16,18)/t5-,7-,8+,10-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile?
(2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 332.11 g/mol, XLogP of -1.77, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-3-bromo-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 10568534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).