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

C10H13N3O6 — CID 10445914

IUPAC1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES[2H][C@]1([N+](=O)[O-])C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C10H13N3O6/c1-5-3-12(10(16)11-9(5)15)8-2-6(13(17)18)7(4-14)19-8/h3,6-8,14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i6D
InChIKeySTLCSWMENRFYNO-CKHMMZHJSA-N
MW272.24 g/mol
LogP-1.23
Rot. Bonds3

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

1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10445914) has the molecular formula C10H13N3O6 and a molecular weight of 272.24 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID10445914
Molecular FormulaC10H13N3O6
Molecular Weight272.24 g/mol
Exact Mass272.09
IUPAC Name1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES[2H][C@]1([N+](=O)[O-])C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C10H13N3O6/c1-5-3-12(10(16)11-9(5)15)8-2-6(13(17)18)7(4-14)19-8/h3,6-8,14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i6D
InChIKeySTLCSWMENRFYNO-CKHMMZHJSA-N
XLogP-1.23
TPSA127.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] nitrate
CID 11119722
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-[(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)-5-(hydroxymethyl)-4-sulfanyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21120354
1-[(2R,5R)-4-bromo-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21145514
1-[(4R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 134356951
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10445914) is 1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione is [2H][C@]1([N+](=O)[O-])C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is STLCSWMENRFYNO-CKHMMZHJSA-N. The full InChI is InChI=1S/C10H13N3O6/c1-5-3-12(10(16)11-9(5)15)8-2-6(13(17)18)7(4-14)19-8/h3,6-8,14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i6D.
What are the key properties of 1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 272.24 g/mol, XLogP of -1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-deuterio-5-(hydroxymethyl)-4-nitrooxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10445914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).