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

C12H11ClFN3O4 — CID 145393301

IUPAC4-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
SMILESC#CC1(Cl)C2OC2([C@@H](C)O)O[C@H]1n1cc(F)c(N)nc1=O
InChIInChI=1S/C12H11ClFN3O4/c1-3-11(13)8-12(20-8,5(2)18)21-9(11)17-4-6(14)7(15)16-10(17)19/h1,4-5,8-9,18H,2H3,(H2,15,16,19)/t5-,8?,9-,11?,12?/m1/s1
InChIKeyXXULRIRJBCOFKU-JUANLSGESA-N
MW315.69 g/mol
LogP-0.42
Rot. Bonds2

About 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

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 (PubChem CID 145393301) has the molecular formula C12H11ClFN3O4 and a molecular weight of 315.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID145393301
Molecular FormulaC12H11ClFN3O4
Molecular Weight315.69 g/mol
Exact Mass315.04
IUPAC Name4-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
SMILESC#CC1(Cl)C2OC2([C@@H](C)O)O[C@H]1n1cc(F)c(N)nc1=O
InChIInChI=1S/C12H11ClFN3O4/c1-3-11(13)8-12(20-8,5(2)18)21-9(11)17-4-6(14)7(15)16-10(17)19/h1,4-5,8-9,18H,2H3,(H2,15,16,19)/t5-,8?,9-,11?,12?/m1/s1
InChIKeyXXULRIRJBCOFKU-JUANLSGESA-N
XLogP-0.42
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.69
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC1(Cl)C2OC2([C@@H](C)O)O[C@H]1n1cc(F)c(N)nc1=O.
What is the InChIKey of 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?
The InChIKey is XXULRIRJBCOFKU-JUANLSGESA-N. The full InChI is InChI=1S/C12H11ClFN3O4/c1-3-11(13)8-12(20-8,5(2)18)21-9(11)17-4-6(14)7(15)16-10(17)19/h1,4-5,8-9,18H,2H3,(H2,15,16,19)/t5-,8?,9-,11?,12?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 315.69 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145393301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).