1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione

C15H23N5O4 — CID 11724619

IUPAC1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione
SMILESCCCCCCc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C15H23N5O4/c1-2-3-4-5-6-10-8-20(15(23)17-14(10)22)13-7-11(18-19-16)12(9-21)24-13/h8,11-13,21H,2-7,9H2,1H3,(H,17,22,23)/t11-,12+,13-/m0/s1
InChIKeyUUWXBZDKPJYRAP-XQQFMLRXSA-N
MW337.38 g/mol
LogP1.62
Rot. Bonds8

About 1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione

1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione (PubChem CID 11724619) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione
PubChem CID11724619
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Name1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione
SMILESCCCCCCc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C15H23N5O4/c1-2-3-4-5-6-10-8-20(15(23)17-14(10)22)13-7-11(18-19-16)12(9-21)24-13/h8,11-13,21H,2-7,9H2,1H3,(H,17,22,23)/t11-,12+,13-/m0/s1
InChIKeyUUWXBZDKPJYRAP-XQQFMLRXSA-N
XLogP1.62
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione
CID 169493538
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(dodecoxymethyl)pyrimidine-2,4-dione
CID 71771009
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;5-[(4-decyltriazol-1-yl)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 134815458
5-butyl-1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 67067016
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14351976
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 46780519
5-azido-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10424498
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-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione
CID 11998506
5-(5-fluoropentyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 44568894
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (1-deuterio-2-dodecoxyethyl) hydrogen phosphate
CID 10650509

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione (CID 11724619) is 1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione is CCCCCCc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione?
The InChIKey is UUWXBZDKPJYRAP-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H23N5O4/c1-2-3-4-5-6-10-8-20(15(23)17-14(10)22)13-7-11(18-19-16)12(9-21)24-13/h8,11-13,21H,2-7,9H2,1H3,(H,17,22,23)/t11-,12+,13-/m0/s1.
What are the key properties of 1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione?
1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione has a molecular weight of 337.38 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione is sourced from PubChem (CID 11724619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).