5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione

C13H17N3O5 — CID 163825208

IUPAC5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(n2cc(C#CCN)c(=O)[nH]c2=O)CC(O)C(CO)O1
InChIInChI=1S/C13H17N3O5/c1-13(5-9(18)10(7-17)21-13)16-6-8(3-2-4-14)11(19)15-12(16)20/h6,9-10,17-18H,4-5,7,14H2,1H3,(H,15,19,20)/t9?,10?,13-/m0/s1
InChIKeyNYWKCWBMZOKTSN-ZPPKWKGLSA-N
MW295.30 g/mol
LogP-2.34
Rot. Bonds2

About 5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione

5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 163825208) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
PubChem CID163825208
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(n2cc(C#CCN)c(=O)[nH]c2=O)CC(O)C(CO)O1
InChIInChI=1S/C13H17N3O5/c1-13(5-9(18)10(7-17)21-13)16-6-8(3-2-4-14)11(19)15-12(16)20/h6,9-10,17-18H,4-5,7,14H2,1H3,(H,15,19,20)/t9?,10?,13-/m0/s1
InChIKeyNYWKCWBMZOKTSN-ZPPKWKGLSA-N
XLogP-2.34
TPSA130.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-2.34
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-(5-ethyl-4-hydroxy-2-methyloxolan-2-yl)-5-methylpyrimidine-2,4-dione
CID 70864470
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]-5-phenylmethoxypyrimidine-2,4-dione
CID 174703770
5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 173248118
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carbonitrile
CID 10563747
5-[(1S)-2,2-dimethyl-1-(2-nitrophenyl)propoxy]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 161162374
1-[(2S,4S,5R)-2-but-1-ynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-hydroxypyrimidine-2,4-dione
CID 170692702
1-[(2S,4S,5R)-2-dimethylsilyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 174922887
1-[(2S,4S,5R)-2-ethenyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67721621
1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(methoxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 67593732
1-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]-5-prop-1-ynylpyrimidine-2,4-dione
CID 67860221
1-[(2R,4S,5R)-2-(5-fluoropentyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69162826
1-[(2S,4S,5R)-2-formyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidine-5-carbaldehyde
CID 142637354

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione (CID 163825208) is 5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione is C[C@@]1(n2cc(C#CCN)c(=O)[nH]c2=O)CC(O)C(CO)O1.
What is the InChIKey of 5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is NYWKCWBMZOKTSN-ZPPKWKGLSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-13(5-9(18)10(7-17)21-13)16-6-8(3-2-4-14)11(19)15-12(16)20/h6,9-10,17-18H,4-5,7,14H2,1H3,(H,15,19,20)/t9?,10?,13-/m0/s1.
What are the key properties of 5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione?
5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 295.30 g/mol, XLogP of -2.34, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminoprop-1-ynyl)-1-[(2S)-4-hydroxy-5-(hydroxymethyl)-2-methyloxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 163825208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).