2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid

C13H19N5O6 — CID 21121368

IUPAC2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid
SMILESCC(C(=O)O)C1(C)CN([C@H]2CC(N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C13H19N5O6/c1-6(10(20)21)13(2)5-18(12(23)15-11(13)22)9-3-7(16-17-14)8(4-19)24-9/h6-9,19H,3-5H2,1-2H3,(H,20,21)(H,15,22,23)/t6?,7?,8-,9-,13?/m1/s1
InChIKeyUPQBABJYEVIOKT-UWDHQAPTSA-N
MW341.32 g/mol
LogP0.05
Rot. Bonds5

About 2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid

2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid (PubChem CID 21121368) has the molecular formula C13H19N5O6 and a molecular weight of 341.32 g/mol. Its IUPAC name is 2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid
PubChem CID21121368
Molecular FormulaC13H19N5O6
Molecular Weight341.32 g/mol
Exact Mass341.13
IUPAC Name2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid
SMILESCC(C(=O)O)C1(C)CN([C@H]2CC(N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O
InChIInChI=1S/C13H19N5O6/c1-6(10(20)21)13(2)5-18(12(23)15-11(13)22)9-3-7(16-17-14)8(4-19)24-9/h6-9,19H,3-5H2,1-2H3,(H,20,21)(H,15,22,23)/t6?,7?,8-,9-,13?/m1/s1
InChIKeyUPQBABJYEVIOKT-UWDHQAPTSA-N
XLogP0.05
TPSA164.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate
CID 91352794
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
(5R,6R)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-ethoxy-5-methyl-(214C)1,3-diazinane-2,4-dione
CID 10668314
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrarsatricyclo[3.3.1.13,7]decane
CID 53239239
4-amino-1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 26433555
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3-nitropyrimidine-2,4-dione
CID 86573293
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione
CID 11998506
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 46780519
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione
CID 15217052
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14351976
5-azido-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10424498
5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
CID 161415417

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid?
The IUPAC name of 2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid (CID 21121368) is 2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid?
The canonical SMILES for 2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid is CC(C(=O)O)C1(C)CN([C@H]2CC(N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC1=O.
What is the InChIKey of 2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid?
The InChIKey is UPQBABJYEVIOKT-UWDHQAPTSA-N. The full InChI is InChI=1S/C13H19N5O6/c1-6(10(20)21)13(2)5-18(12(23)15-11(13)22)9-3-7(16-17-14)8(4-19)24-9/h6-9,19H,3-5H2,1-2H3,(H,20,21)(H,15,22,23)/t6?,7?,8-,9-,13?/m1/s1.
What are the key properties of 2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid?
2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid has a molecular weight of 341.32 g/mol, XLogP of 0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-2,4-dioxo-1,3-diazinan-5-yl]propanoic acid is sourced from PubChem (CID 21121368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).