(2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid

C11H13N5O6 — CID 154167761

IUPAC(2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
SMILESCc1cn([C@@]2(C(=O)O)C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H13N5O6/c1-5-3-16(10(21)13-8(5)18)11(9(19)20)2-6(14-15-12)7(4-17)22-11/h3,6-7,17H,2,4H2,1H3,(H,19,20)(H,13,18,21)/t6-,7+,11-/m0/s1
InChIKeyOYEWYBHHEPLOBZ-CVJICSNFSA-N
MW311.25 g/mol
LogP-0.96
Rot. Bonds4

About (2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid

(2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid (PubChem CID 154167761) has the molecular formula C11H13N5O6 and a molecular weight of 311.25 g/mol. Its IUPAC name is (2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
PubChem CID154167761
Molecular FormulaC11H13N5O6
Molecular Weight311.25 g/mol
Exact Mass311.09
IUPAC Name(2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
SMILESCc1cn([C@@]2(C(=O)O)C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H13N5O6/c1-5-3-16(10(21)13-8(5)18)11(9(19)20)2-6(14-15-12)7(4-17)22-11/h3,6-7,17H,2,4H2,1H3,(H,19,20)(H,13,18,21)/t6-,7+,11-/m0/s1
InChIKeyOYEWYBHHEPLOBZ-CVJICSNFSA-N
XLogP-0.96
TPSA170.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

(2S,5S)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 68950724
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67721621
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
1-[(2R,4S,5R)-2-(5-fluoropentyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69162826
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
1-[5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 110194722
1-[(2S,4S,5R)-2-[(3R,4S)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175760184
1-[(2S,4S,5R)-2-[butyl(dimethyl)silyl]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67680664
1-(5-ethyl-4-hydroxy-2-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione
CID 70864470

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid?
The IUPAC name of (2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid (CID 154167761) is (2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid is Cc1cn([C@@]2(C(=O)O)C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of (2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid?
The InChIKey is OYEWYBHHEPLOBZ-CVJICSNFSA-N. The full InChI is InChI=1S/C11H13N5O6/c1-5-3-16(10(21)13-8(5)18)11(9(19)20)2-6(14-15-12)7(4-17)22-11/h3,6-7,17H,2,4H2,1H3,(H,19,20)(H,13,18,21)/t6-,7+,11-/m0/s1.
What are the key properties of (2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid?
(2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid has a molecular weight of 311.25 g/mol, XLogP of -0.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-4-azido-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid is sourced from PubChem (CID 154167761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).