4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one

C12H16N4O4 — CID 145393136

IUPAC4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one
SMILESC#CC1(N)C(O)[C@@H]([C@@H](C)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C12H16N4O4/c1-3-12(14)9(18)8(6(2)17)20-10(12)16-5-4-7(13)15-11(16)19/h1,4-6,8-10,17-18H,14H2,2H3,(H2,13,15,19)/t6-,8-,9?,10-,12?/m1/s1
InChIKeyROMNXLMKPQBLFB-PQOWNFLDSA-N
MW280.28 g/mol
LogP-2.20
Rot. Bonds2

About 4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 145393136) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one
PubChem CID145393136
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one
SMILESC#CC1(N)C(O)[C@@H]([C@@H](C)O)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C12H16N4O4/c1-3-12(14)9(18)8(6(2)17)20-10(12)16-5-4-7(13)15-11(16)19/h1,4-6,8-10,17-18H,14H2,2H3,(H2,13,15,19)/t6-,8-,9?,10-,12?/m1/s1
InChIKeyROMNXLMKPQBLFB-PQOWNFLDSA-N
XLogP-2.20
TPSA136.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1-hydroxyethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 59504127
4-amino-1-[(3R)-3-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 155889313
4-amino-1-[(2R,3S,5R)-3-fluoro-4-hydroxy-5-(1-hydroxyethyl)oxolan-2-yl]pyrimidin-2-one
CID 70842179
4-amino-1-[(4S)-3-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393470
4-amino-1-(5-ethynyl-3,3-difluoro-4-hydroxyoxolan-2-yl)pyrimidin-2-one
CID 123309509
4-amino-1-[(2R,3R,4S,5R)-3-amino-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 66576269
5-amino-2-[(2R,5R)-3-ethynyl-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazin-3-one
CID 145393404
4-amino-1-[(4R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 145393139
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(1-hydroxybutyl)oxolan-2-yl]pyrimidin-2-one
CID 59504102
1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374947
1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl acetate
CID 46916840
[(1R)-1-[(2S,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]ethyl] acetate
CID 68787428

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one (CID 145393136) is 4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one is C#CC1(N)C(O)[C@@H]([C@@H](C)O)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one?
The InChIKey is ROMNXLMKPQBLFB-PQOWNFLDSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-3-12(14)9(18)8(6(2)17)20-10(12)16-5-4-7(13)15-11(16)19/h1,4-6,8-10,17-18H,14H2,2H3,(H2,13,15,19)/t6-,8-,9?,10-,12?/m1/s1.
What are the key properties of 4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 280.28 g/mol, XLogP of -2.20, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,5R)-3-amino-3-ethynyl-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 145393136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).