1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione

C13H17N3O5 — CID 167374866

IUPAC1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione
SMILES[2H]C([2H])(O)[C@H]1O[C@@H](n2c(C)cc(=O)[nH]c2=O)[C@@](N)(C#CC)C1O
InChIInChI=1S/C13H17N3O5/c1-3-4-13(14)10(19)8(6-17)21-11(13)16-7(2)5-9(18)15-12(16)20/h5,8,10-11,17,19H,6,14H2,1-2H3,(H,15,18,20)/t8-,10?,11-,13-/m1/s1/i6D2
InChIKeyBFDBSPSRAXEIFD-LKIBDLCKSA-N
MW297.31 g/mol
LogP-2.18
Rot. Bonds2

About 1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione

1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione (PubChem CID 167374866) has the molecular formula C13H17N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione
PubChem CID167374866
Molecular FormulaC13H17N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione
SMILES[2H]C([2H])(O)[C@H]1O[C@@H](n2c(C)cc(=O)[nH]c2=O)[C@@](N)(C#CC)C1O
InChIInChI=1S/C13H17N3O5/c1-3-4-13(14)10(19)8(6-17)21-11(13)16-7(2)5-9(18)15-12(16)20/h5,8,10-11,17,19H,6,14H2,1-2H3,(H,15,18,20)/t8-,10?,11-,13-/m1/s1/i6D2
InChIKeyBFDBSPSRAXEIFD-LKIBDLCKSA-N
XLogP-2.18
TPSA130.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-2.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-amino-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393106
1-[(2R,3R,5R)-3-(2-chloroethynyl)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 167374911
1-[(2R,3R,5R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 167374826
1-[3,4-dihydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 123930916
ethane;1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 145393369
1-[3-chloro-4-hydroxy-5-(hydroxymethyl)-3-prop-1-ynyloxolan-2-yl]pyrimidine-2,4-dione
CID 145393455
1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393121
1-[(2R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]-2H-furan-2-yl]-6-methylpyrimidine-2,4-dione
CID 145393336
[[dideuterio-[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[dideuterio-[(2R,3S,5R)-4-fluoro-4-(3-fluoroprop-1-ynyl)-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-4-fluoro-4-(3-fluoroprop-1-ynyl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[[(2R,3S,5R)-4-fluoro-4-(3-fluoroprop-1-ynyl)-3-hydroxy-5-(6-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 158083528
1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 145393264
1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoropyrimidine-2,4-dione
CID 1817
3-[(2R,3R,4S,5R)-5-[deuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]-2,6-dioxopyrimidine-4-carboxylic acid
CID 175696661

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione (CID 167374866) is 1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione is [2H]C([2H])(O)[C@H]1O[C@@H](n2c(C)cc(=O)[nH]c2=O)[C@@](N)(C#CC)C1O.
What is the InChIKey of 1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione?
The InChIKey is BFDBSPSRAXEIFD-LKIBDLCKSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-4-13(14)10(19)8(6-17)21-11(13)16-7(2)5-9(18)15-12(16)20/h5,8,10-11,17,19H,6,14H2,1-2H3,(H,15,18,20)/t8-,10?,11-,13-/m1/s1/i6D2.
What are the key properties of 1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione?
1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione has a molecular weight of 297.31 g/mol, XLogP of -2.18, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-3-amino-5-[dideuterio(hydroxy)methyl]-4-hydroxy-3-prop-1-ynyloxolan-2-yl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 167374866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).