1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C13H19N3O5 — CID 67875373

IUPAC1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC=CCNC(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C13H19N3O5/c1-3-4-14-12(19)10-8(17)5-9(21-10)16-6-7(2)11(18)15-13(16)20/h3,6,8-10,12,14,17,19H,1,4-5H2,2H3,(H,15,18,20)/t8-,9+,10-,12?/m0/s1
InChIKeyBVJMDZYEGPQCGN-MMOIIXQKSA-N
MW297.31 g/mol
LogP-1.41
Rot. Bonds5

About 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 67875373) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID67875373
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILESC=CCNC(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O
InChIInChI=1S/C13H19N3O5/c1-3-4-14-12(19)10-8(17)5-9(21-10)16-6-7(2)11(18)15-13(16)20/h3,6,8-10,12,14,17,19H,1,4-5H2,2H3,(H,15,18,20)/t8-,9+,10-,12?/m0/s1
InChIKeyBVJMDZYEGPQCGN-MMOIIXQKSA-N
XLogP-1.41
TPSA116.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,4S,5R)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 175678261
1-[(2R,4S,5S)-4-hydroxy-5-methyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 1277936
1-[(2R,4S,5S)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxybut-3-enyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 11553013
1-[(2R,4S,5S)-5-[[tert-butyl(dimethyl)silyl]-hydroxymethyl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 22883960
1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 21117241
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;prop-1-ene
CID 67826659
1-[(2R,4R,5R)-4-amino-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 3000338
aminophosphonic acid;3-[2-carboxyethyl-[hydroxy-[(2S,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]amino]propanoic acid
CID 66599490
1-[(2R,5R)-5-[(2S)-1-diethoxyphosphorylpropan-2-yl]-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 162358254
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-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
[(2S,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylazanium
CID 7272008

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 67875373) is 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is C=CCNC(O)[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O.
What is the InChIKey of 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is BVJMDZYEGPQCGN-MMOIIXQKSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-3-4-14-12(19)10-8(17)5-9(21-10)16-6-7(2)11(18)15-13(16)20/h3,6,8-10,12,14,17,19H,1,4-5H2,2H3,(H,15,18,20)/t8-,9+,10-,12?/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 297.31 g/mol, XLogP of -1.41, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-hydroxy-5-[hydroxy-(prop-2-enylamino)methyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67875373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).