[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate

C15H19N5O7 — CID 10981802

IUPAC[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)OC/C=C\CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C15H19N5O7/c1-9-7-20(14(23)17-13(9)22)12-6-10(18-19-16)11(27-12)8-26-15(24)25-5-3-2-4-21/h2-3,7,10-12,21H,4-6,8H2,1H3,(H,17,22,23)/b3-2-/t10-,11+,12+/m0/s1
InChIKeyHOZQLNWATRZWAQ-YFXGRDGWSA-N
MW381.35 g/mol
LogP0.51
Rot. Bonds7

About [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate (PubChem CID 10981802) has the molecular formula C15H19N5O7 and a molecular weight of 381.35 g/mol. Its IUPAC name is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate
PubChem CID10981802
Molecular FormulaC15H19N5O7
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Name[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate
SMILESCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)OC/C=C\CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C15H19N5O7/c1-9-7-20(14(23)17-13(9)22)12-6-10(18-19-16)11(27-12)8-26-15(24)25-5-3-2-4-21/h2-3,7,10-12,21H,4-6,8H2,1H3,(H,17,22,23)/b3-2-/t10-,11+,12+/m0/s1
InChIKeyHOZQLNWATRZWAQ-YFXGRDGWSA-N
XLogP0.51
TPSA168.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl prop-2-enyl carbonate
CID 10712893
bis[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] hexanedioate
CID 175047875
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
[(2S,3S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11474199
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-carbamoylphosphinic acid
CID 11703486
5-[[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-3-methyl-5-oxopentanoic acid
CID 161415417
1-[(2S,4S,5S)-4-azido-5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 150468637
1-O-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] 4-O-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl] butanedioate
CID 10256414
[3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 22263506
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
[(2S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 57301151
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxido-oxophosphanium
CID 10917035

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate?
The IUPAC name of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate (CID 10981802) is [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate.
What is the SMILES notation for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate?
The canonical SMILES for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate is Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)OC/C=C\CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate?
The InChIKey is HOZQLNWATRZWAQ-YFXGRDGWSA-N. The full InChI is InChI=1S/C15H19N5O7/c1-9-7-20(14(23)17-13(9)22)12-6-10(18-19-16)11(27-12)8-26-15(24)25-5-3-2-4-21/h2-3,7,10-12,21H,4-6,8H2,1H3,(H,17,22,23)/b3-2-/t10-,11+,12+/m0/s1.
What are the key properties of [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate?
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate has a molecular weight of 381.35 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(Z)-4-hydroxybut-2-enyl] carbonate is sourced from PubChem (CID 10981802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).