1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione

C9H12ClN3O4 — CID 14430116

IUPAC1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
SMILESN[C@H]1C[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3,11H2,(H,12,15,16)/t5-,6+,7+/m0/s1
InChIKeyPHSUGBYTMMFHNC-RRKCRQDMSA-N
MW261.67 g/mol
LogP-1.20
Rot. Bonds2

About 1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione

1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione (PubChem CID 14430116) has the molecular formula C9H12ClN3O4 and a molecular weight of 261.67 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
PubChem CID14430116
Molecular FormulaC9H12ClN3O4
Molecular Weight261.67 g/mol
Exact Mass261.05
IUPAC Name1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
SMILESN[C@H]1C[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@@H]1CO
InChIInChI=1S/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3,11H2,(H,12,15,16)/t5-,6+,7+/m0/s1
InChIKeyPHSUGBYTMMFHNC-RRKCRQDMSA-N
XLogP-1.20
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(2R,5S)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione
CID 121487278
5-chloro-1-[(2S,5S)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 57172100
1-[(4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 118311659
CID 10265641
CID 10265641
5-chloro-1-[(2R,4S,5R)-5-[deuterio(hydroxy)methyl]-4-fluorooxolan-2-yl]pyrimidine-2,4-dione
CID 121487302
1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 21120134
1-[(2R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-(butan-2-yloxymethyl)pyrimidine-2,4-dione
CID 21145810
5-chloro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
CID 125494510
5-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 70974098
5-chloro-1-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14308790
1-[(2S,5R)-4,5-bis(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 154531744
[3-acetyloxy-5-(5-chloro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14680144

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione (CID 14430116) is 1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione is N[C@H]1C[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@@H]1CO.
What is the InChIKey of 1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione?
The InChIKey is PHSUGBYTMMFHNC-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H12ClN3O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3,11H2,(H,12,15,16)/t5-,6+,7+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione has a molecular weight of 261.67 g/mol, XLogP of -1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 14430116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).