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

C11H15N5O5 — CID 118466031

IUPAC1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@@](CO)(N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N5O5/c1-6-3-16(10(20)13-9(6)19)8-2-11(5-18,14-15-12)7(4-17)21-8/h3,7-8,17-18H,2,4-5H2,1H3,(H,13,19,20)/t7-,8-,11+/m1/s1
InChIKeyWJARIFZSFZMBOZ-XLDPMVHQSA-N
MW297.27 g/mol
LogP-0.83
Rot. Bonds4

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

1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 118466031) has the molecular formula C11H15N5O5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID118466031
Molecular FormulaC11H15N5O5
Molecular Weight297.27 g/mol
Exact Mass297.11
IUPAC Name1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2C[C@@](CO)(N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C11H15N5O5/c1-6-3-16(10(20)13-9(6)19)8-2-11(5-18,14-15-12)7(4-17)21-8/h3,7-8,17-18H,2,4-5H2,1H3,(H,13,19,20)/t7-,8-,11+/m1/s1
InChIKeyWJARIFZSFZMBOZ-XLDPMVHQSA-N
XLogP-0.83
TPSA153.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-0.83
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

1-[(2R,5S)-4,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 59278856
1-[4-acetyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22555905
1-[(2R,4R,5R)-4-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22881706
1-[5-azido-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 110194722
methyl (2S,3R,5S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 25061748
methyl (2S)-2-(hydroxymethyl)-3-methyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carboxylate
CID 59278881
1-[(2R,4R,5R)-4-(2,2-dimethylpropanoyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 10639816
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
1-[(2R,4S,5S)-4-azido-4-hydroxy-5-[hydroxy(methylsulfonyl)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22845789
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;methane
CID 174884873
1-[(2S,5S)-5-azido-5-(hydroxymethyl)-2H-furan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11967946

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 118466031) is 1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@@](CO)(N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is WJARIFZSFZMBOZ-XLDPMVHQSA-N. The full InChI is InChI=1S/C11H15N5O5/c1-6-3-16(10(20)13-9(6)19)8-2-11(5-18,14-15-12)7(4-17)21-8/h3,7-8,17-18H,2,4-5H2,1H3,(H,13,19,20)/t7-,8-,11+/m1/s1.
What are the key properties of 1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 297.27 g/mol, XLogP of -0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-azido-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 118466031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).