4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one

C12H13FN4O3 — CID 145393179

IUPAC4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one
SMILESC#CC1(N)C2CC2(CO)O[C@H]1n1cc(F)c(N)nc1=O
InChIInChI=1S/C12H13FN4O3/c1-2-12(15)7-3-11(7,5-18)20-9(12)17-4-6(13)8(14)16-10(17)19/h1,4,7,9,18H,3,5,15H2,(H2,14,16,19)/t7?,9-,11?,12?/m1/s1
InChIKeyAKGXZGLYWJIWHS-LELDVITJSA-N
MW280.26 g/mol
LogP-1.42
Rot. Bonds2

About 4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one (PubChem CID 145393179) has the molecular formula C12H13FN4O3 and a molecular weight of 280.26 g/mol. Its IUPAC name is 4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one
PubChem CID145393179
Molecular FormulaC12H13FN4O3
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC Name4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one
SMILESC#CC1(N)C2CC2(CO)O[C@H]1n1cc(F)c(N)nc1=O
InChIInChI=1S/C12H13FN4O3/c1-2-12(15)7-3-11(7,5-18)20-9(12)17-4-6(13)8(14)16-10(17)19/h1,4,7,9,18H,3,5,15H2,(H2,14,16,19)/t7?,9-,11?,12?/m1/s1
InChIKeyAKGXZGLYWJIWHS-LELDVITJSA-N
XLogP-1.42
TPSA116.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[5-ethynyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 25050612
4-amino-5-fluoro-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;cyclopropane
CID 169190517
4-amino-1-[(3R,5S)-4-chloro-4-ethynyl-1-[(1R)-1-hydroxyethyl]-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one
CID 145393301
4-amino-5-fluoro-1-[(2R,4R)-4-fluoro-4-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70294697
4-amino-5-fluoro-1-[(2R,5S)-5-(hydroxymethyl)-5-(trifluoromethyl)oxolan-2-yl]pyrimidin-2-one
CID 169190403
4-amino-1-[(2R,3S,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 170388493
4-amino-1-[(2R,5S)-5-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidin-2-one
CID 70966115
4-amino-5-fluoro-1-[(2S,6S,8S)-8-(hydroxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]pyrimidin-2-one
CID 25269718
4-amino-1-[(2R,4R)-3,3-difluoro-4-(hydroxymethyl)thietan-2-yl]-5-fluoropyrimidin-2-one
CID 11666171
4-amino-5-fluoro-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;ethane
CID 160959975
(2R,3R,4S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carboxamide
CID 169068486
4-amino-5-fluoro-1-[(5R)-1,2-oxazolidin-5-yl]pyrimidin-2-one
CID 11805721

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one (CID 145393179) is 4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one is C#CC1(N)C2CC2(CO)O[C@H]1n1cc(F)c(N)nc1=O.
What is the InChIKey of 4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one?
The InChIKey is AKGXZGLYWJIWHS-LELDVITJSA-N. The full InChI is InChI=1S/C12H13FN4O3/c1-2-12(15)7-3-11(7,5-18)20-9(12)17-4-6(13)8(14)16-10(17)19/h1,4,7,9,18H,3,5,15H2,(H2,14,16,19)/t7?,9-,11?,12?/m1/s1.
What are the key properties of 4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one has a molecular weight of 280.26 g/mol, XLogP of -1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3R)-4-amino-4-ethynyl-1-(hydroxymethyl)-2-oxabicyclo[3.1.0]hexan-3-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 145393179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).