1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione

C10H11N3O4 — CID 58308003

IUPAC1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
SMILES[2H]C[C@H]1O[C@@H](n2cc([N+]#[C-])c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C10H11N3O4/c1-5-7(14)3-8(17-5)13-4-6(11-2)9(15)12-10(13)16/h4-5,7-8,14H,3H2,1H3,(H,12,15,16)/t5-,7?,8-/m1/s1/i1D
InChIKeyBRHJCQOUXDKBNM-HLCTYAFNSA-N
MW238.22 g/mol
LogP-0.24
Rot. Bonds2

About 1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione

1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione (PubChem CID 58308003) has the molecular formula C10H11N3O4 and a molecular weight of 238.22 g/mol. Its IUPAC name is 1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
PubChem CID58308003
Molecular FormulaC10H11N3O4
Molecular Weight238.22 g/mol
Exact Mass238.08
IUPAC Name1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
SMILES[2H]C[C@H]1O[C@@H](n2cc([N+]#[C-])c(=O)[nH]c2=O)CC1O
InChIInChI=1S/C10H11N3O4/c1-5-7(14)3-8(17-5)13-4-6(11-2)9(15)12-10(13)16/h4-5,7-8,14H,3H2,1H3,(H,12,15,16)/t5-,7?,8-/m1/s1/i1D
InChIKeyBRHJCQOUXDKBNM-HLCTYAFNSA-N
XLogP-0.24
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.22
LogP ≤ 5-0.24
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,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
CID 155642388
1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-prop-1-en-2-ylpyrimidine-2,4-dione
CID 159018911
1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-[(E)-prop-1-enyl]pyrimidine-2,4-dione
CID 159018910
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 22895138
1-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-isocyanopyrimidine-2,4-dione
CID 58492856
1-[(4R)-4-hydroxy-5-methyloxolan-2-yl]-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 138455897
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 71752342
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-diazonium
CID 4555041
1-[(2R,5R)-5-(deuteriooxymethyl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 57086822
[(2R,3S,5R)-5-[2,4-dioxo-5-(trideuteriomethyl)pyrimidin-1-yl]-3-fluorooxolan-2-yl]methyl dihydrogen phosphate
CID 71315470
1-[(2S,4R,5R,6S)-4-azido-5-hydroxy-6-methyloxan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145804

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione (CID 58308003) is 1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione is [2H]C[C@H]1O[C@@H](n2cc([N+]#[C-])c(=O)[nH]c2=O)CC1O.
What is the InChIKey of 1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione?
The InChIKey is BRHJCQOUXDKBNM-HLCTYAFNSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-5-7(14)3-8(17-5)13-4-6(11-2)9(15)12-10(13)16/h4-5,7-8,14H,3H2,1H3,(H,12,15,16)/t5-,7?,8-/m1/s1/i1D.
What are the key properties of 1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione?
1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione has a molecular weight of 238.22 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-5-(deuteriomethyl)-4-hydroxyoxolan-2-yl]-5-isocyanopyrimidine-2,4-dione is sourced from PubChem (CID 58308003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).