2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide

C12H16BrN3O5 — CID 56975476

IUPAC2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide
SMILESCc1cn([C@H]2CC(NC(=O)CBr)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H16BrN3O5/c1-6-4-16(12(20)15-11(6)19)10-2-7(8(5-17)21-10)14-9(18)3-13/h4,7-8,10,17H,2-3,5H2,1H3,(H,14,18)(H,15,19,20)/t7?,8-,10-/m1/s1
InChIKeyHDTGPNDVUGUNCR-JDOFKEMOSA-N
MW362.18 g/mol
LogP-1.00
Rot. Bonds4

About 2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide

2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide (PubChem CID 56975476) has the molecular formula C12H16BrN3O5 and a molecular weight of 362.18 g/mol. Its IUPAC name is 2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide
PubChem CID56975476
Molecular FormulaC12H16BrN3O5
Molecular Weight362.18 g/mol
Exact Mass361.03
IUPAC Name2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide
SMILESCc1cn([C@H]2CC(NC(=O)CBr)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C12H16BrN3O5/c1-6-4-16(12(20)15-11(6)19)10-2-7(8(5-17)21-10)14-9(18)3-13/h4,7-8,10,17H,2-3,5H2,1H3,(H,14,18)(H,15,19,20)/t7?,8-,10-/m1/s1
InChIKeyHDTGPNDVUGUNCR-JDOFKEMOSA-N
XLogP-1.00
TPSA113.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]-2-(methylamino)acetamide
CID 14515603
2-[[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]-2-oxoacetic acid
CID 44552271
N-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]morpholine-4-carboxamide
CID 45378848
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2R,4R,5S)-5-(hydroxymethyl)-4-(methoxyamino)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 500209
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
1-[(2R,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145514
[[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]amino]azaniumylideneazanide
CID 6393898
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
sodium [3-[[3-[[3-[(2-bromoacetyl)amino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 54600360
(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carbonyl fluoride
CID 11173313

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide?
The IUPAC name of 2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide (CID 56975476) is 2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide.
What is the SMILES notation for 2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide?
The canonical SMILES for 2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide is Cc1cn([C@H]2CC(NC(=O)CBr)[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide?
The InChIKey is HDTGPNDVUGUNCR-JDOFKEMOSA-N. The full InChI is InChI=1S/C12H16BrN3O5/c1-6-4-16(12(20)15-11(6)19)10-2-7(8(5-17)21-10)14-9(18)3-13/h4,7-8,10,17H,2-3,5H2,1H3,(H,14,18)(H,15,19,20)/t7?,8-,10-/m1/s1.
What are the key properties of 2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide?
2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide has a molecular weight of 362.18 g/mol, XLogP of -1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]acetamide is sourced from PubChem (CID 56975476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).