4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one

C16H15ClFN3O5 — CID 18641750

IUPAC4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CC(=O)c3ccccc3Cl)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C16H15ClFN3O5/c17-8-4-2-1-3-7(8)10(22)5-11-12(23)13(24)15(26-11)21-6-9(18)14(19)20-16(21)25/h1-4,6,11-13,15,23-24H,5H2,(H2,19,20,25)/t11-,12-,13-,15-/m1/s1
InChIKeyCJAZZGVMGMMUSB-RGCMKSIDSA-N
MW383.76 g/mol
LogP0.51
Rot. Bonds4

About 4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one (PubChem CID 18641750) has the molecular formula C16H15ClFN3O5 and a molecular weight of 383.76 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
PubChem CID18641750
Molecular FormulaC16H15ClFN3O5
Molecular Weight383.76 g/mol
Exact Mass383.07
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
SMILESNc1nc(=O)n([C@@H]2O[C@H](CC(=O)c3ccccc3Cl)[C@@H](O)[C@H]2O)cc1F
InChIInChI=1S/C16H15ClFN3O5/c17-8-4-2-1-3-7(8)10(22)5-11-12(23)13(24)15(26-11)21-6-9(18)14(19)20-16(21)25/h1-4,6,11-13,15,23-24H,5H2,(H2,19,20,25)/t11-,12-,13-,15-/m1/s1
InChIKeyCJAZZGVMGMMUSB-RGCMKSIDSA-N
XLogP0.51
TPSA127.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one (CID 18641750) is 4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one is Nc1nc(=O)n([C@@H]2O[C@H](CC(=O)c3ccccc3Cl)[C@@H](O)[C@H]2O)cc1F.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one?
The InChIKey is CJAZZGVMGMMUSB-RGCMKSIDSA-N. The full InChI is InChI=1S/C16H15ClFN3O5/c17-8-4-2-1-3-7(8)10(22)5-11-12(23)13(24)15(26-11)21-6-9(18)14(19)20-16(21)25/h1-4,6,11-13,15,23-24H,5H2,(H2,19,20,25)/t11-,12-,13-,15-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one has a molecular weight of 383.76 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-5-[2-(2-chlorophenyl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 18641750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).