1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione

C10H13ClN2O5 — CID 141474074

IUPAC1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILES[2H][C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)Cl
InChIInChI=1S/C10H13ClN2O5/c1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t5-,7+,8-,10-/m1/s1/i7D
InChIKeyVOLNMMPJJDPQDE-LHGDXDDESA-N
MW277.68 g/mol
LogP-1.22
Rot. Bonds2

About 1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 141474074) has the molecular formula C10H13ClN2O5 and a molecular weight of 277.68 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID141474074
Molecular FormulaC10H13ClN2O5
Molecular Weight277.68 g/mol
Exact Mass277.06
IUPAC Name1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILES[2H][C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)Cl
InChIInChI=1S/C10H13ClN2O5/c1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t5-,7+,8-,10-/m1/s1/i7D
InChIKeyVOLNMMPJJDPQDE-LHGDXDDESA-N
XLogP-1.22
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.68
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-3,3-dichloro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130383609
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 134454244
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-(113C)methyloxolan-2-yl]pyrimidine-2,4-dione
CID 134258297
1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 58455422
1-[(2R,4S)-5-(hydroxymethyl)-3,3,4-trimethyloxolan-2-yl]pyrimidine-2,4-dione
CID 154999119
1-[(2R,4R,5R)-3,3-dibromo-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 126618154
1-[3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 145393455
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-(trideuterio(113C)methyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 58463518
1-[(2R,4R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 129150342
1-[(2R,3S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 130322404
1-[3-amino-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393106
[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)-4-methyloxolan-3-yl] dihydrogen phosphate
CID 14981854

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 141474074) is 1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione is [2H][C@]1(O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@]1(C)Cl.
What is the InChIKey of 1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is VOLNMMPJJDPQDE-LHGDXDDESA-N. The full InChI is InChI=1S/C10H13ClN2O5/c1-10(11)7(16)5(4-14)18-8(10)13-3-2-6(15)12-9(13)17/h2-3,5,7-8,14,16H,4H2,1H3,(H,12,15,17)/t5-,7+,8-,10-/m1/s1/i7D.
What are the key properties of 1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 277.68 g/mol, XLogP of -1.22, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-3-chloro-4-deuterio-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 141474074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).