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

C11H13N3O4 — CID 21115129

IUPAC1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES[C-]#[N+]C1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C11H13N3O4/c1-6-4-14(11(17)13-10(6)16)9-3-7(12-2)8(5-15)18-9/h4,7-9,15H,3,5H2,1H3,(H,13,16,17)/t7?,8-,9-/m1/s1
InChIKeyNQXZOJJOKDQOHV-CFCGPWAMSA-N
MW251.24 g/mol
LogP-0.59
Rot. Bonds2

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

1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 21115129) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID21115129
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES[C-]#[N+]C1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C11H13N3O4/c1-6-4-14(11(17)13-10(6)16)9-3-7(12-2)8(5-15)18-9/h4,7-9,15H,3,5H2,1H3,(H,13,16,17)/t7?,8-,9-/m1/s1
InChIKeyNQXZOJJOKDQOHV-CFCGPWAMSA-N
XLogP-0.59
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;mercury
CID 174898498
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
1-[(2R,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145514
1-[(2R,5R)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21120354
1-[4-chloro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 14035977
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
dihydroxy(oxo)phosphanium;1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67825426
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;prop-1-ene
CID 67826659
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 21115129) is 1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione is [C-]#[N+]C1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NQXZOJJOKDQOHV-CFCGPWAMSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-6-4-14(11(17)13-10(6)16)9-3-7(12-2)8(5-15)18-9/h4,7-9,15H,3,5H2,1H3,(H,13,16,17)/t7?,8-,9-/m1/s1.
What are the key properties of 1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 251.24 g/mol, XLogP of -0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 21115129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).