4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C11H14N8O3 — CID 126578582

IUPAC4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCC[C@H]1[C@@H](N=[N+]=[N-])[C@H](n2ccc(N=[N+]=[N-])nc2=O)O[C@@H]1CO
InChIInChI=1S/C11H14N8O3/c1-2-6-7(5-20)22-10(9(6)16-18-13)19-4-3-8(15-17-12)14-11(19)21/h3-4,6-7,9-10,20H,2,5H2,1H3/t6-,7-,9-,10-/m1/s1
InChIKeyUMTOWJJDNBUYIR-KHUVANEUSA-N
MW306.29 g/mol
LogP1.78
Rot. Bonds5

About 4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 126578582) has the molecular formula C11H14N8O3 and a molecular weight of 306.29 g/mol. Its IUPAC name is 4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID126578582
Molecular FormulaC11H14N8O3
Molecular Weight306.29 g/mol
Exact Mass306.12
IUPAC Name4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCC[C@H]1[C@@H](N=[N+]=[N-])[C@H](n2ccc(N=[N+]=[N-])nc2=O)O[C@@H]1CO
InChIInChI=1S/C11H14N8O3/c1-2-6-7(5-20)22-10(9(6)16-18-13)19-4-3-8(15-17-12)14-11(19)21/h3-4,6-7,9-10,20H,2,5H2,1H3/t6-,7-,9-,10-/m1/s1
InChIKeyUMTOWJJDNBUYIR-KHUVANEUSA-N
XLogP1.78
TPSA161.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 126578582) is 4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is CC[C@H]1[C@@H](N=[N+]=[N-])[C@H](n2ccc(N=[N+]=[N-])nc2=O)O[C@@H]1CO.
What is the InChIKey of 4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is UMTOWJJDNBUYIR-KHUVANEUSA-N. The full InChI is InChI=1S/C11H14N8O3/c1-2-6-7(5-20)22-10(9(6)16-18-13)19-4-3-8(15-17-12)14-11(19)21/h3-4,6-7,9-10,20H,2,5H2,1H3/t6-,7-,9-,10-/m1/s1.
What are the key properties of 4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 306.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 126578582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).